[(E)-[5-(4-chlorophenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-ylidene]amino]urea

C25H22ClN3O — CID 11339009

IUPAC[(E)-[5-(4-chlorophenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-ylidene]amino]urea
SMILESNC(=O)N/N=C1/C=C(c2ccc(-c3ccccc3)cc2)CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H22ClN3O/c26-23-12-10-20(11-13-23)22-14-21(15-24(16-22)28-29-25(27)30)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-13,15,22H,14,16H2,(H3,27,29,30)/b28-24-
InChIKeyMBXDELHBTAQNOK-COOPMVRXSA-N
MW415.92 g/mol
LogP5.99
Rot. Bonds4

About [(E)-[5-(4-chlorophenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-ylidene]amino]urea

[(E)-[5-(4-chlorophenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-ylidene]amino]urea (PubChem CID 11339009) has the molecular formula C25H22ClN3O and a molecular weight of 415.92 g/mol. Its IUPAC name is [(E)-[5-(4-chlorophenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-ylidene]amino]urea.

Molecular Properties

Compound Name[(E)-[5-(4-chlorophenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-ylidene]amino]urea
PubChem CID11339009
Molecular FormulaC25H22ClN3O
Molecular Weight415.92 g/mol
Exact Mass415.15
IUPAC Name[(E)-[5-(4-chlorophenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-ylidene]amino]urea
SMILESNC(=O)N/N=C1/C=C(c2ccc(-c3ccccc3)cc2)CC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H22ClN3O/c26-23-12-10-20(11-13-23)22-14-21(15-24(16-22)28-29-25(27)30)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-13,15,22H,14,16H2,(H3,27,29,30)/b28-24-
InChIKeyMBXDELHBTAQNOK-COOPMVRXSA-N
XLogP5.99
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-[5-(4-chlorophenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-ylidene]amino]urea?
The IUPAC name of [(E)-[5-(4-chlorophenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-ylidene]amino]urea (CID 11339009) is [(E)-[5-(4-chlorophenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-ylidene]amino]urea.
What is the SMILES notation for [(E)-[5-(4-chlorophenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-ylidene]amino]urea?
The canonical SMILES for [(E)-[5-(4-chlorophenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-ylidene]amino]urea is NC(=O)N/N=C1/C=C(c2ccc(-c3ccccc3)cc2)CC(c2ccc(Cl)cc2)C1.
What is the InChIKey of [(E)-[5-(4-chlorophenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-ylidene]amino]urea?
The InChIKey is MBXDELHBTAQNOK-COOPMVRXSA-N. The full InChI is InChI=1S/C25H22ClN3O/c26-23-12-10-20(11-13-23)22-14-21(15-24(16-22)28-29-25(27)30)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-13,15,22H,14,16H2,(H3,27,29,30)/b28-24-.
What are the key properties of [(E)-[5-(4-chlorophenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-ylidene]amino]urea?
[(E)-[5-(4-chlorophenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-ylidene]amino]urea has a molecular weight of 415.92 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-(4-chlorophenyl)-3-(4-phenylphenyl)cyclohex-2-en-1-ylidene]amino]urea is sourced from PubChem (CID 11339009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).