1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea

C27H24BrN3O3 — CID 4020474

IUPAC1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCOc1cc(C=NNC(=O)Nc2ccccc2C)cc(Br)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C27H24BrN3O3/c1-18-7-3-6-10-24(18)30-27(32)31-29-16-20-14-23(28)26(25(15-20)33-2)34-17-19-11-12-21-8-4-5-9-22(21)13-19/h3-16H,17H2,1-2H3,(H2,30,31,32)
InChIKeyWYUVFNCKQPMURT-UHFFFAOYSA-N
MW518.41 g/mol
LogP6.65
Rot. Bonds7

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

1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 4020474) has the molecular formula C27H24BrN3O3 and a molecular weight of 518.41 g/mol. Its IUPAC name is 1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea
PubChem CID4020474
Molecular FormulaC27H24BrN3O3
Molecular Weight518.41 g/mol
Exact Mass517.10
IUPAC Name1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCOc1cc(C=NNC(=O)Nc2ccccc2C)cc(Br)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C27H24BrN3O3/c1-18-7-3-6-10-24(18)30-27(32)31-29-16-20-14-23(28)26(25(15-20)33-2)34-17-19-11-12-21-8-4-5-9-22(21)13-19/h3-16H,17H2,1-2H3,(H2,30,31,32)
InChIKeyWYUVFNCKQPMURT-UHFFFAOYSA-N
XLogP6.65
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.41
LogP ≤ 56.65
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

1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3407013
3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 3651381
1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5114458
1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5032044
1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
CID 96883969
1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3636261
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3918466
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 6108849
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3287362
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046618
1-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 4590748
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061286

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea (CID 4020474) is 1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea is COc1cc(C=NNC(=O)Nc2ccccc2C)cc(Br)c1OCc1ccc2ccccc2c1.
What is the InChIKey of 1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is WYUVFNCKQPMURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3O3/c1-18-7-3-6-10-24(18)30-27(32)31-29-16-20-14-23(28)26(25(15-20)33-2)34-17-19-11-12-21-8-4-5-9-22(21)13-19/h3-16H,17H2,1-2H3,(H2,30,31,32).
What are the key properties of 1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea?
1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 518.41 g/mol, XLogP of 6.65, 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-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 4020474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).