1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)urea

C17H18BrN3O3 — CID 4268868

IUPAC1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)urea
SMILESCOc1cc(OC)c(C=NNC(=O)Nc2ccc(C)cc2)cc1Br
InChIInChI=1S/C17H18BrN3O3/c1-11-4-6-13(7-5-11)20-17(22)21-19-10-12-8-14(18)16(24-3)9-15(12)23-2/h4-10H,1-3H3,(H2,20,21,22)
InChIKeySILBEHGCSZVWKI-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.93
Rot. Bonds5

About 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)urea

1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)urea (PubChem CID 4268868) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)urea
PubChem CID4268868
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)urea
SMILESCOc1cc(OC)c(C=NNC(=O)Nc2ccc(C)cc2)cc1Br
InChIInChI=1S/C17H18BrN3O3/c1-11-4-6-13(7-5-11)20-17(22)21-19-10-12-8-14(18)16(24-3)9-15(12)23-2/h4-10H,1-3H3,(H2,20,21,22)
InChIKeySILBEHGCSZVWKI-UHFFFAOYSA-N
XLogP3.93
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)urea (CID 4268868) is 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)urea is COc1cc(OC)c(C=NNC(=O)Nc2ccc(C)cc2)cc1Br.
What is the InChIKey of 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)urea?
The InChIKey is SILBEHGCSZVWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-11-4-6-13(7-5-11)20-17(22)21-19-10-12-8-14(18)16(24-3)9-15(12)23-2/h4-10H,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)urea?
1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)urea has a molecular weight of 392.25 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)urea is sourced from PubChem (CID 4268868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).