1-(4-chlorophenyl)-3-[(E)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]urea

C21H16Br2ClN3O2 — CID 126192638

IUPAC1-(4-chlorophenyl)-3-[(E)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]urea
SMILESO=C(N/N=C/c1ccc(OCc2ccc(Br)cc2Br)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H16Br2ClN3O2/c22-16-4-3-15(20(23)11-16)13-29-19-9-1-14(2-10-19)12-25-27-21(28)26-18-7-5-17(24)6-8-18/h1-12H,13H2,(H2,26,27,28)/b25-12+
InChIKeyBGQVJWVQJZJCKC-BRJLIKDPSA-N
MW537.64 g/mol
LogP6.60
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[(E)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]urea

1-(4-chlorophenyl)-3-[(E)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]urea (PubChem CID 126192638) has the molecular formula C21H16Br2ClN3O2 and a molecular weight of 537.64 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(E)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(E)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]urea
PubChem CID126192638
Molecular FormulaC21H16Br2ClN3O2
Molecular Weight537.64 g/mol
Exact Mass534.93
IUPAC Name1-(4-chlorophenyl)-3-[(E)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]urea
SMILESO=C(N/N=C/c1ccc(OCc2ccc(Br)cc2Br)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H16Br2ClN3O2/c22-16-4-3-15(20(23)11-16)13-29-19-9-1-14(2-10-19)12-25-27-21(28)26-18-7-5-17(24)6-8-18/h1-12H,13H2,(H2,26,27,28)/b25-12+
InChIKeyBGQVJWVQJZJCKC-BRJLIKDPSA-N
XLogP6.60
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(E)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-3-(2,3-dimethylphenyl)urea
CID 126194341
N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 126191522
N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]naphthalene-2-carboxamide
CID 126193121
3-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 94847989
4-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 94847907
5,7-dibromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375524
N'-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-phenylpropanediamide
CID 4233936
N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126193653
N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methoxy-4-methylbenzamide
CID 126193582
N-[(Z)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide
CID 126192852
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 21379709
2-(4-bromophenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 45054335

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(E)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(E)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]urea (CID 126192638) is 1-(4-chlorophenyl)-3-[(E)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(E)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(E)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]urea is O=C(N/N=C/c1ccc(OCc2ccc(Br)cc2Br)cc1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(E)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]urea?
The InChIKey is BGQVJWVQJZJCKC-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H16Br2ClN3O2/c22-16-4-3-15(20(23)11-16)13-29-19-9-1-14(2-10-19)12-25-27-21(28)26-18-7-5-17(24)6-8-18/h1-12H,13H2,(H2,26,27,28)/b25-12+.
What are the key properties of 1-(4-chlorophenyl)-3-[(E)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]urea?
1-(4-chlorophenyl)-3-[(E)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]urea has a molecular weight of 537.64 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(E)-[4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 126192638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).