3-((((4-Chlorophenyl)methyl)((5-nitro-2-thienyl)methyl)amino)methyl)-N-pentyl-1-pyrrolidinecarboxamide

C₂₃H₃₁ClN₄O₃SCAS 1379686-29-9479.04 g/mol

Open in Covalent MOL file

Aryl halide Nitro Tertiary amine

Properties

Molecular formula: C₂₃H₃₁ClN₄O₃S
Molar mass: 479.04 g/mol
Exact mass: 478.1805 Da
logP: 5.74Crippen estimate
Polar surface area: 82.2 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 11

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

1379686-29-9

SMILES

CCCCCN=C(O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1

InChIKey

PPUYOYQTTWJTIU-UHFFFAOYSA-N

InChI

InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)

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Names and synonyms

4 names

3-[[[(4-Chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-N-pentyl-1-pyrrolidinecarboxamide
1-Pyrrolidinecarboxamide, 3-[[[(4-chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-N-pentyl-
SR 9011
3-[[(4-Chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-pentylpyrrolidine-1-carboxamide

Work with 3-((((4-Chlorophenyl)methyl)((5-nitro-2-thienyl)methyl)amino)methyl)-N-pentyl-1-pyrrolidinecarboxamide

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

Similar compounds

Ethyl 3-((((4-chlorophenyl)methyl)((5-nitro-2-thienyl)methyl)amino)methyl)-1-pyrrolidinecarboxylate1379686-30-265 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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