(Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

C17H22N4O — CID 108862020

IUPAC(Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(C)c(N/C=C(/C#N)C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C17H22N4O/c1-13-4-5-14(2)16(10-13)19-12-15(11-18)17(22)21-8-6-20(3)7-9-21/h4-5,10,12,19H,6-9H2,1-3H3/b15-12-
InChIKeyQXNIWNKIVZNXPH-QINSGFPZSA-N
MW298.39 g/mol
LogP1.90
Rot. Bonds3

About (Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 108862020) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID108862020
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(C)c(N/C=C(/C#N)C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C17H22N4O/c1-13-4-5-14(2)16(10-13)19-12-15(11-18)17(22)21-8-6-20(3)7-9-21/h4-5,10,12,19H,6-9H2,1-3H3/b15-12-
InChIKeyQXNIWNKIVZNXPH-QINSGFPZSA-N
XLogP1.90
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.90
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

(E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979489
(Z)-3-(3,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862023
(Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862230
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861896
(Z)-3-(2-hydroxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831857
methyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate
CID 17138291
(Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843662
1-[(Z)-3-(2-amino-5-methylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
CID 108832376
(Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862041
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-hydroxy-2-methylanilino)prop-2-enenitrile
CID 108841052
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-hydroxy-5-methylanilino)prop-2-enenitrile
CID 108832600
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (CID 108862020) is (Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is Cc1ccc(C)c(N/C=C(/C#N)C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of (Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is QXNIWNKIVZNXPH-QINSGFPZSA-N. The full InChI is InChI=1S/C17H22N4O/c1-13-4-5-14(2)16(10-13)19-12-15(11-18)17(22)21-8-6-20(3)7-9-21/h4-5,10,12,19H,6-9H2,1-3H3/b15-12-.
What are the key properties of (Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 298.39 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108862020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).