[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea

C16H16BrN3O3 — CID 4508535

IUPAC[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O3/c1-22-15-8-12(9-19-20-16(18)21)4-7-14(15)23-10-11-2-5-13(17)6-3-11/h2-9H,10H2,1H3,(H3,18,20,21)
InChIKeyCEMUYRWDXVNLOY-UHFFFAOYSA-N
MW378.23 g/mol
LogP3.04
Rot. Bonds6

About [[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea

[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea (PubChem CID 4508535) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is [[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
PubChem CID4508535
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Name[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O3/c1-22-15-8-12(9-19-20-16(18)21)4-7-14(15)23-10-11-2-5-13(17)6-3-11/h2-9H,10H2,1H3,(H3,18,20,21)
InChIKeyCEMUYRWDXVNLOY-UHFFFAOYSA-N
XLogP3.04
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.04
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

[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 5426310
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126325475
[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 168532579
2-(4-bromophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19061546
2-(4-bromoanilino)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 126370173
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea
CID 74852654
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylurea
CID 110508757
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]furan-2-carboxamide
CID 21370277
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2,4-dimethoxybenzamide
CID 6289868
[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 168533097
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 5431292

Frequently Asked Questions

What is the IUPAC name of [[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea?
The IUPAC name of [[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea (CID 4508535) is [[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea.
What is the SMILES notation for [[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea?
The canonical SMILES for [[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea is COc1cc(C=NNC(N)=O)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of [[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea?
The InChIKey is CEMUYRWDXVNLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-22-15-8-12(9-19-20-16(18)21)4-7-14(15)23-10-11-2-5-13(17)6-3-11/h2-9H,10H2,1H3,(H3,18,20,21).
What are the key properties of [[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea?
[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea has a molecular weight of 378.23 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea is sourced from PubChem (CID 4508535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).