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

C16H20N4O — CID 108819909

IUPAC(Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(CN/C=C(/C#N)C(=O)N2CCNCC2)cc1
InChIInChI=1S/C16H20N4O/c1-13-2-4-14(5-3-13)11-19-12-15(10-17)16(21)20-8-6-18-7-9-20/h2-5,12,18-19H,6-9,11H2,1H3/b15-12-
InChIKeyUGWSSHCIBPWWBP-QINSGFPZSA-N
MW284.36 g/mol
LogP0.92
Rot. Bonds4

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

(Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 108819909) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is (Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
PubChem CID108819909
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name(Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(CN/C=C(/C#N)C(=O)N2CCNCC2)cc1
InChIInChI=1S/C16H20N4O/c1-13-2-4-14(5-3-13)11-19-12-15(10-17)16(21)20-8-6-18-7-9-20/h2-5,12,18-19H,6-9,11H2,1H3/b15-12-
InChIKeyUGWSSHCIBPWWBP-QINSGFPZSA-N
XLogP0.92
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.92
H-Bond Donors ≤ 52
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-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861896
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831821
(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
N-[3-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]propyl]formamide
CID 108820003
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(benzylamino)prop-2-enenitrile
CID 108832506
methyl 4-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]benzoate
CID 108819995
(Z)-3-[(2-methylphenyl)methylamino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862467
methyl 4-[[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]methyl]benzoate
CID 108864271
2-[[(Z)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid
CID 108844797
4-[[[(Z)-3-[4-(2-aminoethyl)piperazin-1-yl]-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide
CID 108863908
(Z)-3-(2-butan-2-ylanilino)-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820084

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile (CID 108819909) is (Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile is Cc1ccc(CN/C=C(/C#N)C(=O)N2CCNCC2)cc1.
What is the InChIKey of (Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is UGWSSHCIBPWWBP-QINSGFPZSA-N. The full InChI is InChI=1S/C16H20N4O/c1-13-2-4-14(5-3-13)11-19-12-15(10-17)16(21)20-8-6-18-7-9-20/h2-5,12,18-19H,6-9,11H2,1H3/b15-12-.
What are the key properties of (Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 284.36 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108819909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).