3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2,4-dimethylphenyl]-3-imino-2-methylpropanimidoyl cyanide

C28H30N4O — CID 123855129

IUPAC3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2,4-dimethylphenyl]-3-imino-2-methylpropanimidoyl cyanide
SMILES[H]/N=C(\C#N)C(C)/C(=N\[H])c1cc(C(=O)C(C)C2CCC(c3ccc(C#N)cc3)C2)c(C)cc1C
InChIInChI=1S/C28H30N4O/c1-16-11-17(2)25(13-24(16)27(32)19(4)26(31)15-30)28(33)18(3)22-9-10-23(12-22)21-7-5-20(14-29)6-8-21/h5-8,11,13,18-19,22-23,31-32H,9-10,12H2,1-4H3/b31-26+,32-27+
InChIKeyIBEKIBVYWVZYRE-OGPFSUOFSA-N
MW438.58 g/mol
LogP6.13
Rot. Bonds7

About 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2,4-dimethylphenyl]-3-imino-2-methylpropanimidoyl cyanide

3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2,4-dimethylphenyl]-3-imino-2-methylpropanimidoyl cyanide (PubChem CID 123855129) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2,4-dimethylphenyl]-3-imino-2-methylpropanimidoyl cyanide.

Molecular Properties

Compound Name3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2,4-dimethylphenyl]-3-imino-2-methylpropanimidoyl cyanide
PubChem CID123855129
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2,4-dimethylphenyl]-3-imino-2-methylpropanimidoyl cyanide
SMILES[H]/N=C(\C#N)C(C)/C(=N\[H])c1cc(C(=O)C(C)C2CCC(c3ccc(C#N)cc3)C2)c(C)cc1C
InChIInChI=1S/C28H30N4O/c1-16-11-17(2)25(13-24(16)27(32)19(4)26(31)15-30)28(33)18(3)22-9-10-23(12-22)21-7-5-20(14-29)6-8-21/h5-8,11,13,18-19,22-23,31-32H,9-10,12H2,1-4H3/b31-26+,32-27+
InChIKeyIBEKIBVYWVZYRE-OGPFSUOFSA-N
XLogP6.13
TPSA112.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2,4-dimethylphenyl]-3-imino-2-methylpropanimidoyl cyanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2,4-dimethylphenyl]-3-imino-2-methylpropanimidoyl cyanide?
The IUPAC name of 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2,4-dimethylphenyl]-3-imino-2-methylpropanimidoyl cyanide (CID 123855129) is 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2,4-dimethylphenyl]-3-imino-2-methylpropanimidoyl cyanide.
What is the SMILES notation for 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2,4-dimethylphenyl]-3-imino-2-methylpropanimidoyl cyanide?
The canonical SMILES for 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2,4-dimethylphenyl]-3-imino-2-methylpropanimidoyl cyanide is [H]/N=C(\C#N)C(C)/C(=N\[H])c1cc(C(=O)C(C)C2CCC(c3ccc(C#N)cc3)C2)c(C)cc1C.
What is the InChIKey of 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2,4-dimethylphenyl]-3-imino-2-methylpropanimidoyl cyanide?
The InChIKey is IBEKIBVYWVZYRE-OGPFSUOFSA-N. The full InChI is InChI=1S/C28H30N4O/c1-16-11-17(2)25(13-24(16)27(32)19(4)26(31)15-30)28(33)18(3)22-9-10-23(12-22)21-7-5-20(14-29)6-8-21/h5-8,11,13,18-19,22-23,31-32H,9-10,12H2,1-4H3/b31-26+,32-27+.
What are the key properties of 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2,4-dimethylphenyl]-3-imino-2-methylpropanimidoyl cyanide?
3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2,4-dimethylphenyl]-3-imino-2-methylpropanimidoyl cyanide has a molecular weight of 438.58 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[3-(4-cyanophenyl)cyclopentyl]propanoyl]-2,4-dimethylphenyl]-3-imino-2-methylpropanimidoyl cyanide is sourced from PubChem (CID 123855129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).