4-[(1S)-2-[3-(C,N-dimethylcarbonimidoyl)-4-methylbenzoyl]cyclohexyl]benzonitrile;molecular hydrogen

C24H28N2O — CID 145019857

IUPAC4-[(1S)-2-[3-(C,N-dimethylcarbonimidoyl)-4-methylbenzoyl]cyclohexyl]benzonitrile;molecular hydrogen
SMILESC/N=C(\C)c1cc(C(=O)C2CCCC[C@@H]2c2ccc(C#N)cc2)ccc1C.[H][H]
InChIInChI=1S/C24H26N2O.H2/c1-16-8-11-20(14-23(16)17(2)26-3)24(27)22-7-5-4-6-21(22)19-12-9-18(15-25)10-13-19;/h8-14,21-22H,4-7H2,1-3H3;1H/b26-17+;/t21-,22?;/m1./s1
InChIKeyGEOMVJLKFXWGCR-JFQVCZJRSA-N
MW360.50 g/mol
LogP5.71
Rot. Bonds4

About 4-[(1S)-2-[3-(C,N-dimethylcarbonimidoyl)-4-methylbenzoyl]cyclohexyl]benzonitrile;molecular hydrogen

4-[(1S)-2-[3-(C,N-dimethylcarbonimidoyl)-4-methylbenzoyl]cyclohexyl]benzonitrile;molecular hydrogen (PubChem CID 145019857) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is 4-[(1S)-2-[3-(C,N-dimethylcarbonimidoyl)-4-methylbenzoyl]cyclohexyl]benzonitrile;molecular hydrogen.

Molecular Properties

Compound Name4-[(1S)-2-[3-(C,N-dimethylcarbonimidoyl)-4-methylbenzoyl]cyclohexyl]benzonitrile;molecular hydrogen
PubChem CID145019857
Molecular FormulaC24H28N2O
Molecular Weight360.50 g/mol
Exact Mass360.22
IUPAC Name4-[(1S)-2-[3-(C,N-dimethylcarbonimidoyl)-4-methylbenzoyl]cyclohexyl]benzonitrile;molecular hydrogen
SMILESC/N=C(\C)c1cc(C(=O)C2CCCC[C@@H]2c2ccc(C#N)cc2)ccc1C.[H][H]
InChIInChI=1S/C24H26N2O.H2/c1-16-8-11-20(14-23(16)17(2)26-3)24(27)22-7-5-4-6-21(22)19-12-9-18(15-25)10-13-19;/h8-14,21-22H,4-7H2,1-3H3;1H/b26-17+;/t21-,22?;/m1./s1
InChIKeyGEOMVJLKFXWGCR-JFQVCZJRSA-N
XLogP5.71
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Oxo-4-propan-2-yliminonaphthalen-2-yl)-4-propan-2-yliminonaphthalen-1-one
CID 44465701
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CID 2803521
2-Methyl-6-(4-methylbenzoyl)benzonitrile
CID 154487911
2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
CID 58096069
4-[2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
CID 91132954
2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
CID 91141313
4-[(3aS)-3-(4-fluorophenyl)-7-oxo-5,5a,6,9a-tetrahydro-4H-benzo[g]indazol-3a-yl]-2-methylbenzonitrile
CID 91239857
4-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
CID 91280124
(5E)-1-(4-fluorophenyl)-8-imino-6-methyl-11-methylidene-7-oxo-9,10-dihydrobenzo[9]annulene-3-carbonitrile
CID 126661729
6-[3,4-Bis(ethenyl)phenyl]-1-[3-(1,1-difluoroethyl)phenyl]-4,4-dimethyl-6-methyliminohexan-1-one;ethane
CID 144504125
2-[3-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-4-[(2-fluoro-5-methylphenyl)methyl]phenyl]-3,5-dimethyl-3H-pyrrole-4-carbonyl cyanide
CID 145010275
(2E)-2-hydrazinylidene-1-(2,3,4,5,6-pentamethylphenyl)-2-phenylethanone
CID 9583327

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-[3-(C,N-dimethylcarbonimidoyl)-4-methylbenzoyl]cyclohexyl]benzonitrile;molecular hydrogen?
The IUPAC name of 4-[(1S)-2-[3-(C,N-dimethylcarbonimidoyl)-4-methylbenzoyl]cyclohexyl]benzonitrile;molecular hydrogen (CID 145019857) is 4-[(1S)-2-[3-(C,N-dimethylcarbonimidoyl)-4-methylbenzoyl]cyclohexyl]benzonitrile;molecular hydrogen.
What is the SMILES notation for 4-[(1S)-2-[3-(C,N-dimethylcarbonimidoyl)-4-methylbenzoyl]cyclohexyl]benzonitrile;molecular hydrogen?
The canonical SMILES for 4-[(1S)-2-[3-(C,N-dimethylcarbonimidoyl)-4-methylbenzoyl]cyclohexyl]benzonitrile;molecular hydrogen is C/N=C(\C)c1cc(C(=O)C2CCCC[C@@H]2c2ccc(C#N)cc2)ccc1C.[H][H].
What is the InChIKey of 4-[(1S)-2-[3-(C,N-dimethylcarbonimidoyl)-4-methylbenzoyl]cyclohexyl]benzonitrile;molecular hydrogen?
The InChIKey is GEOMVJLKFXWGCR-JFQVCZJRSA-N. The full InChI is InChI=1S/C24H26N2O.H2/c1-16-8-11-20(14-23(16)17(2)26-3)24(27)22-7-5-4-6-21(22)19-12-9-18(15-25)10-13-19;/h8-14,21-22H,4-7H2,1-3H3;1H/b26-17+;/t21-,22?;/m1./s1.
What are the key properties of 4-[(1S)-2-[3-(C,N-dimethylcarbonimidoyl)-4-methylbenzoyl]cyclohexyl]benzonitrile;molecular hydrogen?
4-[(1S)-2-[3-(C,N-dimethylcarbonimidoyl)-4-methylbenzoyl]cyclohexyl]benzonitrile;molecular hydrogen has a molecular weight of 360.50 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-[3-(C,N-dimethylcarbonimidoyl)-4-methylbenzoyl]cyclohexyl]benzonitrile;molecular hydrogen is sourced from PubChem (CID 145019857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).