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

C17H21N3O — CID 108862467

IUPAC(Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccccc1CN/C=C(/C#N)C(=O)N1CCCCC1
InChIInChI=1S/C17H21N3O/c1-14-7-3-4-8-15(14)12-19-13-16(11-18)17(21)20-9-5-2-6-10-20/h3-4,7-8,13,19H,2,5-6,9-10,12H2,1H3/b16-13-
InChIKeyZVLUVLUYZIHISC-SSZFMOIBSA-N
MW283.38 g/mol
LogP2.50
Rot. Bonds4

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

(Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108862467) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID108862467
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccccc1CN/C=C(/C#N)C(=O)N1CCCCC1
InChIInChI=1S/C17H21N3O/c1-14-7-3-4-8-15(14)12-19-13-16(11-18)17(21)20-9-5-2-6-10-20/h3-4,7-8,13,19H,2,5-6,9-10,12H2,1H3/b16-13-
InChIKeyZVLUVLUYZIHISC-SSZFMOIBSA-N
XLogP2.50
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.50
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

ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831281
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-propan-2-ylprop-2-enamide
CID 108829789
(Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862190
(Z)-3-[(3-fluorophenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862471
ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831217
(Z)-2-cyano-3-[(2-methylphenyl)methylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833133
(Z)-3-[(2-chlorophenyl)methylamino]-2-(2,6-dimethylmorpholine-4-carbonyl)prop-2-enenitrile
CID 108830633
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methylamino]prop-2-enenitrile
CID 108861657
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(2,6-dimethylanilino)prop-2-enenitrile
CID 108841271
2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]acetic acid
CID 108862214
N-[(2-methylphenyl)methyl]piperidine-1-carboxamide
CID 108897154
(Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862197

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 108862467) is (Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile is Cc1ccccc1CN/C=C(/C#N)C(=O)N1CCCCC1.
What is the InChIKey of (Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is ZVLUVLUYZIHISC-SSZFMOIBSA-N. The full InChI is InChI=1S/C17H21N3O/c1-14-7-3-4-8-15(14)12-19-13-16(11-18)17(21)20-9-5-2-6-10-20/h3-4,7-8,13,19H,2,5-6,9-10,12H2,1H3/b16-13-.
What are the key properties of (Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 283.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108862467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).