1-[2-(4-bromophenyl)ethyl]-3-(4-chlorophenyl)-1-[(E)-(4-chlorophenyl)methylideneamino]urea

C22H18BrCl2N3O — CID 134093000

IUPAC1-[2-(4-bromophenyl)ethyl]-3-(4-chlorophenyl)-1-[(E)-(4-chlorophenyl)methylideneamino]urea
SMILESO=C(Nc1ccc(Cl)cc1)N(CCc1ccc(Br)cc1)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C22H18BrCl2N3O/c23-18-5-1-16(2-6-18)13-14-28(26-15-17-3-7-19(24)8-4-17)22(29)27-21-11-9-20(25)10-12-21/h1-12,15H,13-14H2,(H,27,29)/b26-15+
InChIKeyOSBBVQXTCXGVGF-CVKSISIWSA-N
MW491.22 g/mol
LogP6.87
Rot. Bonds6

About 1-[2-(4-bromophenyl)ethyl]-3-(4-chlorophenyl)-1-[(E)-(4-chlorophenyl)methylideneamino]urea

1-[2-(4-bromophenyl)ethyl]-3-(4-chlorophenyl)-1-[(E)-(4-chlorophenyl)methylideneamino]urea (PubChem CID 134093000) has the molecular formula C22H18BrCl2N3O and a molecular weight of 491.22 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethyl]-3-(4-chlorophenyl)-1-[(E)-(4-chlorophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethyl]-3-(4-chlorophenyl)-1-[(E)-(4-chlorophenyl)methylideneamino]urea
PubChem CID134093000
Molecular FormulaC22H18BrCl2N3O
Molecular Weight491.22 g/mol
Exact Mass489.00
IUPAC Name1-[2-(4-bromophenyl)ethyl]-3-(4-chlorophenyl)-1-[(E)-(4-chlorophenyl)methylideneamino]urea
SMILESO=C(Nc1ccc(Cl)cc1)N(CCc1ccc(Br)cc1)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C22H18BrCl2N3O/c23-18-5-1-16(2-6-18)13-14-28(26-15-17-3-7-19(24)8-4-17)22(29)27-21-11-9-20(25)10-12-21/h1-12,15H,13-14H2,(H,27,29)/b26-15+
InChIKeyOSBBVQXTCXGVGF-CVKSISIWSA-N
XLogP6.87
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.22
LogP ≤ 56.87
H-Bond Donors ≤ 51
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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Related Compounds

1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea
CID 134113074
N-(4-bromophenyl)-N'-[(Z)-(4-chlorophenyl)methylideneamino]oxamide
CID 6146387
1-[(E)-(4-chlorophenyl)methylideneamino]-1-methyl-3-phenylurea
CID 10108132
1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea
CID 60968991
N-[4-(4-bromophenoxy)phenyl]-2-(4-chlorophenyl)acetamide
CID 4575386
1-(4-chlorophenyl)-3-[(Z)-(4-ethylphenyl)methylideneamino]urea
CID 110538497
3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-[(E)-(3,3,3-trifluoro-2-methylpropylidene)amino]urea
CID 134111023
3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
CID 3769604
1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672550
1-[(E)-2-(4-bromophenyl)ethenyl]-3-[2-(4-chlorophenyl)ethyl]urea
CID 108908999
2-(4-bromophenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 45054335
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 21379709

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)ethyl]-3-(4-chlorophenyl)-1-[(E)-(4-chlorophenyl)methylideneamino]urea?
The IUPAC name of 1-[2-(4-bromophenyl)ethyl]-3-(4-chlorophenyl)-1-[(E)-(4-chlorophenyl)methylideneamino]urea (CID 134093000) is 1-[2-(4-bromophenyl)ethyl]-3-(4-chlorophenyl)-1-[(E)-(4-chlorophenyl)methylideneamino]urea.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethyl]-3-(4-chlorophenyl)-1-[(E)-(4-chlorophenyl)methylideneamino]urea?
The canonical SMILES for 1-[2-(4-bromophenyl)ethyl]-3-(4-chlorophenyl)-1-[(E)-(4-chlorophenyl)methylideneamino]urea is O=C(Nc1ccc(Cl)cc1)N(CCc1ccc(Br)cc1)/N=C/c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)ethyl]-3-(4-chlorophenyl)-1-[(E)-(4-chlorophenyl)methylideneamino]urea?
The InChIKey is OSBBVQXTCXGVGF-CVKSISIWSA-N. The full InChI is InChI=1S/C22H18BrCl2N3O/c23-18-5-1-16(2-6-18)13-14-28(26-15-17-3-7-19(24)8-4-17)22(29)27-21-11-9-20(25)10-12-21/h1-12,15H,13-14H2,(H,27,29)/b26-15+.
What are the key properties of 1-[2-(4-bromophenyl)ethyl]-3-(4-chlorophenyl)-1-[(E)-(4-chlorophenyl)methylideneamino]urea?
1-[2-(4-bromophenyl)ethyl]-3-(4-chlorophenyl)-1-[(E)-(4-chlorophenyl)methylideneamino]urea has a molecular weight of 491.22 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethyl]-3-(4-chlorophenyl)-1-[(E)-(4-chlorophenyl)methylideneamino]urea is sourced from PubChem (CID 134093000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).