2H-Benzimidazol-2-one, 5-chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-, (2Z)-2-butenedioate

C₂₆H₂₈ClN₅O₆CAS 99497-03-7541.99 g/mol

Open in Covalent MOL file

Alkene Aryl halide Carboxylic acid Phenol Tertiary amine

Properties

Molecular formula: C₂₆H₂₈ClN₅O₆
Molar mass: 541.99 g/mol
Exact mass: 541.1728 Da
logP: 3.89Crippen estimate
Polar surface area: 153.9 Å²
H-bond donors / acceptors: 4 / 7
Rotatable bonds: 7

Hazards

Warning

H302 Harmful if swallowed90.9% of notifiers
H361 Suspected of damaging fertility or the unborn child27.3% of notifiers
H412 Harmful to aquatic life with long lasting effects72.7% of notifiers

Aggregated from 11 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P264, P270, P273, P280, P301+P317, P318, P330, P405, P501

Identifiers

CAS number

99497-03-7

SMILES

O=C(O)/C=CC(=O)O.Oc1nc2ccccc2n1CCCN1CCC(n2c(O)nc3cc(Cl)ccc32)CC1

InChIKey

OAUUYDZHCOULIO-BTJKTKAUSA-N

InChI

InChI=1S/C22H24ClN5O2.C4H4O4/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29;5-3(6)1-2-4(7)8/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30);1-2H,(H,5,6)(H,7,8)/b;2-1-

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Names and synonyms

1 names

2H-Benzimidazol-2-one, 5-chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-, (Z)-2-butenedioate

Work with 2H-Benzimidazol-2-one, 5-chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-, (2Z)-2-butenedioate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Fumaric acid110-17-8Free acid, defined stereoisomer Maleic acid110-16-7Free acid Poly(maleic acid)26099-09-2Free acid Domperidone57808-66-9Free base Iron(II) fumarate141-01-5Salt, defined stereoisomer Enalapril maleate76095-16-4Salt, defined stereoisomer Pyrilamine maleate59-33-6Salt Chlorpheniramine maleate113-92-8Salt Timolol maleate26921-17-5Salt, defined stereoisomer Sodium fumarate5873-57-4Salt, defined stereoisomer Clemastine fumarate14976-57-9Salt, defined stereoisomer Calcium fumarate19855-56-2Salt, defined stereoisomer

Similar compounds

Benperidol2062-84-249 % similar 5-Chloro-1-(piperidin-4-yl)-1H-benzimidazol-2(3H)-one53786-28-047 % similar Pimozide2062-78-447 % similar Oxatomide60607-34-346 % similar 1-(3-Chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one62780-89-640 % similar 1,3-Dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one20662-53-740 % similar Flibanserin167933-07-539 % similar Ketanserin74050-98-934 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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