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

C17H22N4O — CID 108861896

IUPAC(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(CN/C=C(/C#N)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C17H22N4O/c1-14-3-5-15(6-4-14)12-19-13-16(11-18)17(22)21-9-7-20(2)8-10-21/h3-6,13,19H,7-10,12H2,1-2H3/b16-13-
InChIKeyGMCCYVWNTQPKJX-SSZFMOIBSA-N
MW298.39 g/mol
LogP1.27
Rot. Bonds4

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

(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 108861896) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID108861896
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(CN/C=C(/C#N)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C17H22N4O/c1-14-3-5-15(6-4-14)12-19-13-16(11-18)17(22)21-9-7-20(2)8-10-21/h3-6,13,19H,7-10,12H2,1-2H3/b16-13-
InChIKeyGMCCYVWNTQPKJX-SSZFMOIBSA-N
XLogP1.27
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819909
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831821
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(pyridin-2-ylmethylamino)prop-2-enenitrile
CID 108861898
(Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108832018
(Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862020
4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108831851
(Z)-3-(3,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862023
4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide
CID 108863908
N-[(4-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 108517042
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile
CID 108832506
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862110
(Z)-3-(3-methylbutylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862063

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (CID 108861896) is (Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is Cc1ccc(CN/C=C(/C#N)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of (Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is GMCCYVWNTQPKJX-SSZFMOIBSA-N. The full InChI is InChI=1S/C17H22N4O/c1-14-3-5-15(6-4-14)12-19-13-16(11-18)17(22)21-9-7-20(2)8-10-21/h3-6,13,19H,7-10,12H2,1-2H3/b16-13-.
What are the key properties of (Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 298.39 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108861896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).