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

C23H22BrN3O3 — CID 3407013

IUPAC1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
SMILESCOc1cc(C=NNC(=O)Nc2ccccc2C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C23H22BrN3O3/c1-16-8-6-7-11-20(16)26-23(28)27-25-14-18-12-19(24)22(21(13-18)29-2)30-15-17-9-4-3-5-10-17/h3-14H,15H2,1-2H3,(H2,26,27,28)
InChIKeyBWFPFNYJNXXEMB-UHFFFAOYSA-N
MW468.35 g/mol
LogP5.50
Rot. Bonds7

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

1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 3407013) has the molecular formula C23H22BrN3O3 and a molecular weight of 468.35 g/mol. Its IUPAC name is 1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
PubChem CID3407013
Molecular FormulaC23H22BrN3O3
Molecular Weight468.35 g/mol
Exact Mass467.08
IUPAC Name1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
SMILESCOc1cc(C=NNC(=O)Nc2ccccc2C)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C23H22BrN3O3/c1-16-8-6-7-11-20(16)26-23(28)27-25-14-18-12-19(24)22(21(13-18)29-2)30-15-17-9-4-3-5-10-17/h3-14H,15H2,1-2H3,(H2,26,27,28)
InChIKeyBWFPFNYJNXXEMB-UHFFFAOYSA-N
XLogP5.50
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 55.50
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

3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 3651381
1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 4020474
1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
CID 96883969
1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5114458
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-bromophenyl)-2-methylpropanediamide
CID 3875068
1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5032044
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 4540303
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3918466
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 96883251
2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19183354
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 6108849

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea (CID 3407013) is 1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea is COc1cc(C=NNC(=O)Nc2ccccc2C)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is BWFPFNYJNXXEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3/c1-16-8-6-7-11-20(16)26-23(28)27-25-14-18-12-19(24)22(21(13-18)29-2)30-15-17-9-4-3-5-10-17/h3-14H,15H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 468.35 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 3407013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).