(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone

C₂₂H₃₀N₄OCAS 1270138-40-3366.51 g/mol

Open in Covalent MOL file

Amide Secondary amine Tertiary amine

Properties

Molecular formula: C₂₂H₃₀N₄O
Molar mass: 366.51 g/mol
Exact mass: 366.2420 Da
logP: 3.50Crippen estimate
Polar surface area: 48.5 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 7

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P319, P321, P330, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1270138-40-3

SMILES

CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1

InChIKey

DYTOQURYRYYNOR-UHFFFAOYSA-N

InChI

InChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

[2-[(3-Methylbutyl)amino]-3-pyridinyl][4-(phenylmethyl)-1-piperazinyl]methanone
Methanone, [2-[(3-methylbutyl)amino]-3-pyridinyl][4-(phenylmethyl)-1-piperazinyl]-
NSI 189
(4-Benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyridin-3-yl]methanone

Work with (2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone

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.

Nsi-189 phosphate1270138-41-4Salt

Similar compounds

6-Benzyl-5,7-dihydro-5,7-dioxopyrrolo[3,4-b]pyridine18184-75-340 % similar N-Methyl-1-(phenylmethyl)-4-piperidinamine7006-50-038 % similar Methanone, [4-(phenylmethyl)-1-piperazinyl](4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-, hydrochloride (1:1)1220027-11-138 % similar 1-(2-Chloro-benzoyl)-piperazine13754-45-538 % similar tert-Butyl 4-benzylpiperazine-1-carboxylate57260-70-538 % similar 1-Benzylpiperazine2759-17-337 % similar 1-Benzylpiperazine2759-28-637 % similar Methyl 1-benzylpiperidine-4-carboxylate10315-06-736 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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