1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea

C23H22BrN3O2 — CID 5234389

IUPAC1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1cccc(COc2ccc(C=NNC(=O)Nc3ccccc3C)cc2Br)c1
InChIInChI=1S/C23H22BrN3O2/c1-16-6-5-8-19(12-16)15-29-22-11-10-18(13-20(22)24)14-25-27-23(28)26-21-9-4-3-7-17(21)2/h3-14H,15H2,1-2H3,(H2,26,27,28)
InChIKeySJDSHARIZPDGFC-UHFFFAOYSA-N
MW452.35 g/mol
LogP5.80
Rot. Bonds6

About 1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea

1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 5234389) has the molecular formula C23H22BrN3O2 and a molecular weight of 452.35 g/mol. Its IUPAC name is 1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
PubChem CID5234389
Molecular FormulaC23H22BrN3O2
Molecular Weight452.35 g/mol
Exact Mass451.09
IUPAC Name1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1cccc(COc2ccc(C=NNC(=O)Nc3ccccc3C)cc2Br)c1
InChIInChI=1S/C23H22BrN3O2/c1-16-6-5-8-19(12-16)15-29-22-11-10-18(13-20(22)24)14-25-27-23(28)26-21-9-4-3-7-17(21)2/h3-14H,15H2,1-2H3,(H2,26,27,28)
InChIKeySJDSHARIZPDGFC-UHFFFAOYSA-N
XLogP5.80
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.35
LogP ≤ 55.80
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'}

Analyze 1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]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-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5092049
1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5233343
1-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 110532874
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 6108849
1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5032044
1-(2-methylphenyl)-3-[(Z)-(3-methylphenyl)methylideneamino]urea
CID 5420606
N-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4254365
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3407013
1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3636261
3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 3651381
1-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 136822085
1-(2-methylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]urea
CID 4309839

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea (CID 5234389) is 1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea is Cc1cccc(COc2ccc(C=NNC(=O)Nc3ccccc3C)cc2Br)c1.
What is the InChIKey of 1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is SJDSHARIZPDGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O2/c1-16-6-5-8-19(12-16)15-29-22-11-10-18(13-20(22)24)14-25-27-23(28)26-21-9-4-3-7-17(21)2/h3-14H,15H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 452.35 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 5234389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).