(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

C18H23N3O — CID 108831821

IUPAC(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(CN/C=C(/C#N)C(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C18H23N3O/c1-14-3-5-16(6-4-14)12-20-13-17(11-19)18(22)21-9-7-15(2)8-10-21/h3-6,13,15,20H,7-10,12H2,1-2H3/b17-13-
InChIKeyABRXIGUQIKTYAW-LGMDPLHJSA-N
MW297.40 g/mol
LogP2.75
Rot. Bonds4

About (Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108831821) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is (Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
PubChem CID108831821
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(CN/C=C(/C#N)C(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C18H23N3O/c1-14-3-5-16(6-4-14)12-20-13-17(11-19)18(22)21-9-7-15(2)8-10-21/h3-6,13,15,20H,7-10,12H2,1-2H3/b17-13-
InChIKeyABRXIGUQIKTYAW-LGMDPLHJSA-N
XLogP2.75
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.75
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)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108832018
4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108831851
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861896
(Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819909
(Z)-3-(2-hydroxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831857
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile
CID 108832048
(Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831844
(Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831983
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108832030
N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108831698
(Z)-3-(2,6-difluoroanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831852
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-propan-2-ylanilino)prop-2-enenitrile
CID 108831703

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (CID 108831821) is (Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is Cc1ccc(CN/C=C(/C#N)C(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of (Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is ABRXIGUQIKTYAW-LGMDPLHJSA-N. The full InChI is InChI=1S/C18H23N3O/c1-14-3-5-16(6-4-14)12-20-13-17(11-19)18(22)21-9-7-15(2)8-10-21/h3-6,13,15,20H,7-10,12H2,1-2H3/b17-13-.
What are the key properties of (Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 297.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108831821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).