[C-[(Z)-N-anilino-C-(4-methylphenyl)carbonimidoyl]-N-cyclohexylcarbonimidoyl] benzoate

C28H29N3O2 — CID 134846431

IUPAC[C-[(Z)-N-anilino-C-(4-methylphenyl)carbonimidoyl]-N-cyclohexylcarbonimidoyl] benzoate
SMILESCc1ccc(C(=N/Nc2ccccc2)/C(=N/C2CCCCC2)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H29N3O2/c1-21-17-19-22(20-18-21)26(31-30-25-15-9-4-10-16-25)27(29-24-13-7-3-8-14-24)33-28(32)23-11-5-2-6-12-23/h2,4-6,9-12,15-20,24,30H,3,7-8,13-14H2,1H3/b29-27-,31-26-
InChIKeyKHSWAQSISVRPID-MUKHHDCDSA-N
MW439.56 g/mol
LogP6.40
Rot. Bonds6

About [C-[(Z)-N-anilino-C-(4-methylphenyl)carbonimidoyl]-N-cyclohexylcarbonimidoyl] benzoate

[C-[(Z)-N-anilino-C-(4-methylphenyl)carbonimidoyl]-N-cyclohexylcarbonimidoyl] benzoate (PubChem CID 134846431) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is [C-[(Z)-N-anilino-C-(4-methylphenyl)carbonimidoyl]-N-cyclohexylcarbonimidoyl] benzoate.

Molecular Properties

Compound Name[C-[(Z)-N-anilino-C-(4-methylphenyl)carbonimidoyl]-N-cyclohexylcarbonimidoyl] benzoate
PubChem CID134846431
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name[C-[(Z)-N-anilino-C-(4-methylphenyl)carbonimidoyl]-N-cyclohexylcarbonimidoyl] benzoate
SMILESCc1ccc(C(=N/Nc2ccccc2)/C(=N/C2CCCCC2)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H29N3O2/c1-21-17-19-22(20-18-21)26(31-30-25-15-9-4-10-16-25)27(29-24-13-7-3-8-14-24)33-28(32)23-11-5-2-6-12-23/h2,4-6,9-12,15-20,24,30H,3,7-8,13-14H2,1H3/b29-27-,31-26-
InChIKeyKHSWAQSISVRPID-MUKHHDCDSA-N
XLogP6.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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N-[[(4-methylphenyl)-phenylmethylidene]amino]aniline
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(N,N'-dicyclohexylcarbamimidoyl) (2E)-2-(acetylhydrazinylidene)-2-phenylacetate
CID 6244861
(2Z)-N-methyl-2-phenyl-2-(phenylhydrazinylidene)acetamide
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CID 11810448
(2Z)-N,N-dimethyl-2-phenyl-2-(phenylhydrazinylidene)acetamide
CID 14933591
(E)-N-(4-methylphenyl)benzenecarbohydrazonoyl chloride
CID 11207300
N-[(E)-[(4-methylphenyl)-nitromethylidene]amino]aniline
CID 6277211
methyl (E,4Z)-4-phenyl-4-(phenylhydrazinylidene)but-2-enoate
CID 6076546
2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine
CID 46379193
methanol;methyl 4-methylbenzoate;toluene
CID 142226695

Frequently Asked Questions

What is the IUPAC name of [C-[(Z)-N-anilino-C-(4-methylphenyl)carbonimidoyl]-N-cyclohexylcarbonimidoyl] benzoate?
The IUPAC name of [C-[(Z)-N-anilino-C-(4-methylphenyl)carbonimidoyl]-N-cyclohexylcarbonimidoyl] benzoate (CID 134846431) is [C-[(Z)-N-anilino-C-(4-methylphenyl)carbonimidoyl]-N-cyclohexylcarbonimidoyl] benzoate.
What is the SMILES notation for [C-[(Z)-N-anilino-C-(4-methylphenyl)carbonimidoyl]-N-cyclohexylcarbonimidoyl] benzoate?
The canonical SMILES for [C-[(Z)-N-anilino-C-(4-methylphenyl)carbonimidoyl]-N-cyclohexylcarbonimidoyl] benzoate is Cc1ccc(C(=N/Nc2ccccc2)/C(=N/C2CCCCC2)OC(=O)c2ccccc2)cc1.
What is the InChIKey of [C-[(Z)-N-anilino-C-(4-methylphenyl)carbonimidoyl]-N-cyclohexylcarbonimidoyl] benzoate?
The InChIKey is KHSWAQSISVRPID-MUKHHDCDSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-21-17-19-22(20-18-21)26(31-30-25-15-9-4-10-16-25)27(29-24-13-7-3-8-14-24)33-28(32)23-11-5-2-6-12-23/h2,4-6,9-12,15-20,24,30H,3,7-8,13-14H2,1H3/b29-27-,31-26-.
What are the key properties of [C-[(Z)-N-anilino-C-(4-methylphenyl)carbonimidoyl]-N-cyclohexylcarbonimidoyl] benzoate?
[C-[(Z)-N-anilino-C-(4-methylphenyl)carbonimidoyl]-N-cyclohexylcarbonimidoyl] benzoate has a molecular weight of 439.56 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [C-[(Z)-N-anilino-C-(4-methylphenyl)carbonimidoyl]-N-cyclohexylcarbonimidoyl] benzoate is sourced from PubChem (CID 134846431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).