1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea

C23H21BrClN3O3 — CID 3554168

IUPAC1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCOc1cc(C=NNC(=O)Nc2ccccc2C)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C23H21BrClN3O3/c1-15-7-3-6-10-20(15)27-23(29)28-26-13-17-11-21(30-2)22(12-18(17)24)31-14-16-8-4-5-9-19(16)25/h3-13H,14H2,1-2H3,(H2,27,28,29)
InChIKeyNCRLLNUEDPVPDQ-UHFFFAOYSA-N
MW502.80 g/mol
LogP6.15
Rot. Bonds7

About 1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea

1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 3554168) has the molecular formula C23H21BrClN3O3 and a molecular weight of 502.80 g/mol. Its IUPAC name is 1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea
PubChem CID3554168
Molecular FormulaC23H21BrClN3O3
Molecular Weight502.80 g/mol
Exact Mass501.05
IUPAC Name1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCOc1cc(C=NNC(=O)Nc2ccccc2C)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C23H21BrClN3O3/c1-15-7-3-6-10-20(15)27-23(29)28-26-13-17-11-21(30-2)22(12-18(17)24)31-14-16-8-4-5-9-19(16)25/h3-13H,14H2,1-2H3,(H2,27,28,29)
InChIKeyNCRLLNUEDPVPDQ-UHFFFAOYSA-N
XLogP6.15
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.80
LogP ≤ 56.15
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'}

Analyze 1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5038961
1-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5180373
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 3819550
1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3947550
N'-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 4005945
2-[5-bromo-4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 1225246
1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3257710
[(Z)-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]urea
CID 126085472
N'-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 4679540
[(Z)-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 126087766
1-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3899116
1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5233343

Frequently Asked Questions

What is the IUPAC name of 1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea (CID 3554168) is 1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea is COc1cc(C=NNC(=O)Nc2ccccc2C)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of 1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is NCRLLNUEDPVPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN3O3/c1-15-7-3-6-10-20(15)27-23(29)28-26-13-17-11-21(30-2)22(12-18(17)24)31-14-16-8-4-5-9-19(16)25/h3-13H,14H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea?
1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 502.80 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 3554168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).