[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea

C16H16BrN3O3 — CID 168533097

IUPAC[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)ccc1OCc1ccccc1Br
InChIInChI=1S/C16H16BrN3O3/c1-22-15-8-11(9-19-20-16(18)21)6-7-14(15)23-10-12-4-2-3-5-13(12)17/h2-9H,10H2,1H3,(H3,18,20,21)
InChIKeyWKPALPVDLULKDA-UHFFFAOYSA-N
MW378.23 g/mol
LogP3.04
Rot. Bonds6

About [[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea

[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea (PubChem CID 168533097) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is [[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
PubChem CID168533097
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Name[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)ccc1OCc1ccccc1Br
InChIInChI=1S/C16H16BrN3O3/c1-22-15-8-11(9-19-20-16(18)21)6-7-14(15)23-10-12-4-2-3-5-13(12)17/h2-9H,10H2,1H3,(H3,18,20,21)
InChIKeyWKPALPVDLULKDA-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)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 5426340
[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 900207
[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 4508535
[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazine
CID 168530513
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 6894192
[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 5426310
[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]urea
CID 1267665
2-bromo-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4167953
[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 7698046
[(Z)-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 126087766
2-amino-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110340971

Frequently Asked Questions

What is the IUPAC name of [[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea?
The IUPAC name of [[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea (CID 168533097) is [[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea.
What is the SMILES notation for [[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea?
The canonical SMILES for [[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea is COc1cc(C=NNC(N)=O)ccc1OCc1ccccc1Br.
What is the InChIKey of [[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea?
The InChIKey is WKPALPVDLULKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-22-15-8-11(9-19-20-16(18)21)6-7-14(15)23-10-12-4-2-3-5-13(12)17/h2-9H,10H2,1H3,(H3,18,20,21).
What are the key properties of [[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea?
[[4-[(2-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-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea is sourced from PubChem (CID 168533097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).