(E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

C17H21N3O — CID 112979489

IUPAC(E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(C)c(/C=C(\C#N)C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C17H21N3O/c1-13-4-5-14(2)15(10-13)11-16(12-18)17(21)20-8-6-19(3)7-9-20/h4-5,10-11H,6-9H2,1-3H3/b16-11+
InChIKeyNUFUKCIRENHHLG-LFIBNONCSA-N
MW283.38 g/mol
LogP1.98
Rot. Bonds2

About (E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

(E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 112979489) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID112979489
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(C)c(/C=C(\C#N)C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C17H21N3O/c1-13-4-5-14(2)15(10-13)11-16(12-18)17(21)20-8-6-19(3)7-9-20/h4-5,10-11H,6-9H2,1-3H3/b16-11+
InChIKeyNUFUKCIRENHHLG-LFIBNONCSA-N
XLogP1.98
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.98
H-Bond Donors ≤ 50
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-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862020
(E)-3-(2-fluorophenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979455
(E)-3-(3-hydroxyphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 82110570
(Z)-3-(3,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862023
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979462
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861896
2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile
CID 78777673
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
(Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862038
(Z)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862128
(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 40556389
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile
CID 108861889

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (CID 112979489) is (E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is Cc1ccc(C)c(/C=C(\C#N)C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of (E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is NUFUKCIRENHHLG-LFIBNONCSA-N. The full InChI is InChI=1S/C17H21N3O/c1-13-4-5-14(2)15(10-13)11-16(12-18)17(21)20-8-6-19(3)7-9-20/h4-5,10-11H,6-9H2,1-3H3/b16-11+.
What are the key properties of (E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
(E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 283.38 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 112979489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).