(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

C31H34N4O — CID 108822433

IUPAC(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cccc(C(C)C)c1NC(=O)/C(C#N)=C\N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H34N4O/c1-23(2)28-16-10-11-24(3)29(28)33-31(36)27(21-32)22-34-17-19-35(20-18-34)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-16,22-23,30H,17-20H2,1-3H3,(H,33,36)/b27-22-
InChIKeyOREBNXTWYBZCTJ-QYQHSDTDSA-N
MW478.64 g/mol
LogP5.87
Rot. Bonds7

About (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (PubChem CID 108822433) has the molecular formula C31H34N4O and a molecular weight of 478.64 g/mol. Its IUPAC name is (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
PubChem CID108822433
Molecular FormulaC31H34N4O
Molecular Weight478.64 g/mol
Exact Mass478.27
IUPAC Name(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cccc(C(C)C)c1NC(=O)/C(C#N)=C\N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H34N4O/c1-23(2)28-16-10-11-24(3)29(28)33-31(36)27(21-32)22-34-17-19-35(20-18-34)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-16,22-23,30H,17-20H2,1-3H3,(H,33,36)/b27-22-
InChIKeyOREBNXTWYBZCTJ-QYQHSDTDSA-N
XLogP5.87
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 55.87
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'}

Analyze (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820568
(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822697
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827279
(Z)-N-(4-acetylphenyl)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enamide
CID 108856264
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822699
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-propylprop-2-enamide
CID 108820196
(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854399
ethyl (E)-3-(4-benzhydrylpiperazin-1-yl)-2-cyanoprop-2-enoate
CID 17154981
(Z)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108822483
(Z)-3-(2-chloroanilino)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 108822411
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 108832460
(Z)-2-cyano-N-(1-phenylethyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108840162

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (CID 108822433) is (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide is Cc1cccc(C(C)C)c1NC(=O)/C(C#N)=C\N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is OREBNXTWYBZCTJ-QYQHSDTDSA-N. The full InChI is InChI=1S/C31H34N4O/c1-23(2)28-16-10-11-24(3)29(28)33-31(36)27(21-32)22-34-17-19-35(20-18-34)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-16,22-23,30H,17-20H2,1-3H3,(H,33,36)/b27-22-.
What are the key properties of (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
(Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 478.64 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-benzhydrylpiperazin-1-yl)-2-cyano-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 108822433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).