1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea

C16H16BrN3O3 — CID 3947550

IUPAC1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
SMILESCOc1cc(Br)cc(C=NNC(=O)Nc2ccccc2C)c1O
InChIInChI=1S/C16H16BrN3O3/c1-10-5-3-4-6-13(10)19-16(22)20-18-9-11-7-12(17)8-14(23-2)15(11)21/h3-9,21H,1-2H3,(H2,19,20,22)
InChIKeyJUCHWRLRTRBBNJ-UHFFFAOYSA-N
MW378.23 g/mol
LogP3.63
Rot. Bonds4

About 1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea

1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 3947550) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is 1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
PubChem CID3947550
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Name1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
SMILESCOc1cc(Br)cc(C=NNC(=O)Nc2ccccc2C)c1O
InChIInChI=1S/C16H16BrN3O3/c1-10-5-3-4-6-13(10)19-16(22)20-18-9-11-7-12(17)8-14(23-2)15(11)21/h3-9,21H,1-2H3,(H2,19,20,22)
InChIKeyJUCHWRLRTRBBNJ-UHFFFAOYSA-N
XLogP3.63
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136912832
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 6108849
1-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3554168
2-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 135713651
2-amino-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136926350
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137166744
N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)oxamide
CID 5146554
N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 135717008
(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136720612
(2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 136720623
1-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5180373
1-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5038961

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea (CID 3947550) is 1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea is COc1cc(Br)cc(C=NNC(=O)Nc2ccccc2C)c1O.
What is the InChIKey of 1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is JUCHWRLRTRBBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-10-5-3-4-6-13(10)19-16(22)20-18-9-11-7-12(17)8-14(23-2)15(11)21/h3-9,21H,1-2H3,(H2,19,20,22).
What are the key properties of 1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 378.23 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 3947550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).