(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile

C25H29N3O2 — CID 108838069

IUPAC(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H29N3O2/c1-30-24-9-7-20(8-10-24)11-14-27-19-23(18-26)25(29)28-15-12-22(13-16-28)17-21-5-3-2-4-6-21/h2-10,19,22,27H,11-17H2,1H3/b23-19-
InChIKeyRJLJOYLJFPCCIC-NMWGTECJSA-N
MW403.53 g/mol
LogP3.72
Rot. Bonds8

About (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile

(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile (PubChem CID 108838069) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
PubChem CID108838069
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H29N3O2/c1-30-24-9-7-20(8-10-24)11-14-27-19-23(18-26)25(29)28-15-12-22(13-16-28)17-21-5-3-2-4-6-21/h2-10,19,22,27H,11-17H2,1H3/b23-19-
InChIKeyRJLJOYLJFPCCIC-NMWGTECJSA-N
XLogP3.72
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861454
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-(4-phenoxyanilino)prop-2-enenitrile
CID 108838098
(Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862190
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile
CID 108832048
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enenitrile
CID 108838006
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[(3-bromophenyl)methylamino]prop-2-enenitrile
CID 108838342
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861447
(2S)-2-(4-benzylpiperidin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 9430598
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-(2,3,4-trifluoroanilino)prop-2-enenitrile
CID 108838317
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
ethyl 1-[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831300

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile (CID 108838069) is (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile is COc1ccc(CCN/C=C(/C#N)C(=O)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile?
The InChIKey is RJLJOYLJFPCCIC-NMWGTECJSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-30-24-9-7-20(8-10-24)11-14-27-19-23(18-26)25(29)28-15-12-22(13-16-28)17-21-5-3-2-4-6-21/h2-10,19,22,27H,11-17H2,1H3/b23-19-.
What are the key properties of (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile?
(Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile has a molecular weight of 403.53 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-benzylpiperidine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile is sourced from PubChem (CID 108838069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).