(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

C17H21ClN4O — CID 108862110

IUPAC(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCN1CCN(C(=O)/C(C#N)=C\NCCc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H21ClN4O/c1-21-7-9-22(10-8-21)17(23)15(12-19)13-20-6-5-14-3-2-4-16(18)11-14/h2-4,11,13,20H,5-10H2,1H3/b15-13-
InChIKeyUMUKIJFQNXBLSA-SQFISAMPSA-N
MW332.84 g/mol
LogP1.65
Rot. Bonds5

About (Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 108862110) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is (Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID108862110
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCN1CCN(C(=O)/C(C#N)=C\NCCc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H21ClN4O/c1-21-7-9-22(10-8-21)17(23)15(12-19)13-20-6-5-14-3-2-4-16(18)11-14/h2-4,11,13,20H,5-10H2,1H3/b15-13-
InChIKeyUMUKIJFQNXBLSA-SQFISAMPSA-N
XLogP1.65
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3-methylphenyl)ethylamino]prop-2-enenitrile
CID 108861734
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-[2-(3-fluorophenyl)ethylamino]prop-2-enenitrile
CID 108864304
(Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862190
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861447
(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108855070
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861896
4-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819377
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108840217
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861454
3-[[(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819750
(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108826088
(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-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (CID 108862110) is (Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is CN1CCN(C(=O)/C(C#N)=C\NCCc2cccc(Cl)c2)CC1.
What is the InChIKey of (Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is UMUKIJFQNXBLSA-SQFISAMPSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-21-7-9-22(10-8-21)17(23)15(12-19)13-20-6-5-14-3-2-4-16(18)11-14/h2-4,11,13,20H,5-10H2,1H3/b15-13-.
What are the key properties of (Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 332.84 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(3-chlorophenyl)ethylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108862110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).