(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile

C23H24BrN3O — CID 108838342

IUPAC(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile
SMILESN#C/C(=C/NCc1cccc(Br)c1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H24BrN3O/c24-22-8-4-7-20(14-22)16-26-17-21(15-25)23(28)27-11-9-19(10-12-27)13-18-5-2-1-3-6-18/h1-8,14,17,19,26H,9-13,16H2/b21-17-
InChIKeyAVNAGPUOQZSEMT-FXBPSFAMSA-N
MW438.37 g/mol
LogP4.43
Rot. Bonds6

About (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile

(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile (PubChem CID 108838342) has the molecular formula C23H24BrN3O and a molecular weight of 438.37 g/mol. Its IUPAC name is (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile
PubChem CID108838342
Molecular FormulaC23H24BrN3O
Molecular Weight438.37 g/mol
Exact Mass437.11
IUPAC Name(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile
SMILESN#C/C(=C/NCc1cccc(Br)c1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H24BrN3O/c24-22-8-4-7-20(14-22)16-26-17-21(15-25)23(28)27-11-9-19(10-12-27)13-18-5-2-1-3-6-18/h1-8,14,17,19,26H,9-13,16H2/b21-17-
InChIKeyAVNAGPUOQZSEMT-FXBPSFAMSA-N
XLogP4.43
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-bromo-3-methylanilino)prop-2-enenitrile
CID 108838311
N-[2-[[(Z)-3-(4-benzylpiperidin-1-yl)-2-cyano-3-oxoprop-1-enyl]amino]ethyl]acetamide
CID 108838268
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 108838035
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,5-difluoroanilino)prop-2-enenitrile
CID 108838324
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(4-phenoxyanilino)prop-2-enenitrile
CID 108838098
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
CID 108838317
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(1,3-thiazol-2-ylamino)prop-2-enenitrile
CID 108838150
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108838069
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enenitrile
CID 108838006
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(3-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861725
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile
CID 108832506
(Z)-3-(N-benzylanilino)-2-(4-benzylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108838225

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile (CID 108838342) is (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile is N#C/C(=C/NCc1cccc(Br)c1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile?
The InChIKey is AVNAGPUOQZSEMT-FXBPSFAMSA-N. The full InChI is InChI=1S/C23H24BrN3O/c24-22-8-4-7-20(14-22)16-26-17-21(15-25)23(28)27-11-9-19(10-12-27)13-18-5-2-1-3-6-18/h1-8,14,17,19,26H,9-13,16H2/b21-17-.
What are the key properties of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile?
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile has a molecular weight of 438.37 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile is sourced from PubChem (CID 108838342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).