1-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-chlorophenyl)urea

C16H15BrClN3O3 — CID 110531661

IUPAC1-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-chlorophenyl)urea
SMILESCOc1cc(/C=N\NC(=O)Nc2ccc(Cl)cc2)cc(Br)c1OC
InChIInChI=1S/C16H15BrClN3O3/c1-23-14-8-10(7-13(17)15(14)24-2)9-19-21-16(22)20-12-5-3-11(18)4-6-12/h3-9H,1-2H3,(H2,20,21,22)/b19-9-
InChIKeyVOGSUSNIMFKVFB-OCKHKDLRSA-N
MW412.67 g/mol
LogP4.28
Rot. Bonds5

About 1-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-chlorophenyl)urea

1-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-chlorophenyl)urea (PubChem CID 110531661) has the molecular formula C16H15BrClN3O3 and a molecular weight of 412.67 g/mol. Its IUPAC name is 1-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-chlorophenyl)urea
PubChem CID110531661
Molecular FormulaC16H15BrClN3O3
Molecular Weight412.67 g/mol
Exact Mass411.00
IUPAC Name1-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-chlorophenyl)urea
SMILESCOc1cc(/C=N\NC(=O)Nc2ccc(Cl)cc2)cc(Br)c1OC
InChIInChI=1S/C16H15BrClN3O3/c1-23-14-8-10(7-13(17)15(14)24-2)9-19-21-16(22)20-12-5-3-11(18)4-6-12/h3-9H,1-2H3,(H2,20,21,22)/b19-9-
InChIKeyVOGSUSNIMFKVFB-OCKHKDLRSA-N
XLogP4.28
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
CID 19172582
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066
1-(4-chlorophenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 682276
1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
CID 96883969
N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4559520
1-(4-chlorophenyl)-3-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]urea
CID 110535990
1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea
CID 110532065
1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
CID 92856854
1-(4-chlorophenyl)-3-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]urea
CID 110536875
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 6872768
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3966559
1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]urea
CID 110535001

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-chlorophenyl)urea (CID 110531661) is 1-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-chlorophenyl)urea is COc1cc(/C=N\NC(=O)Nc2ccc(Cl)cc2)cc(Br)c1OC.
What is the InChIKey of 1-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-chlorophenyl)urea?
The InChIKey is VOGSUSNIMFKVFB-OCKHKDLRSA-N. The full InChI is InChI=1S/C16H15BrClN3O3/c1-23-14-8-10(7-13(17)15(14)24-2)9-19-21-16(22)20-12-5-3-11(18)4-6-12/h3-9H,1-2H3,(H2,20,21,22)/b19-9-.
What are the key properties of 1-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-chlorophenyl)urea?
1-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-chlorophenyl)urea has a molecular weight of 412.67 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 110531661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).