1-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-(2-methylphenyl)urea

C26H22BrN3O2 — CID 5240858

IUPAC1-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN=Cc1c(OCc2ccc(Br)cc2)ccc2ccccc12
InChIInChI=1S/C26H22BrN3O2/c1-18-6-2-5-9-24(18)29-26(31)30-28-16-23-22-8-4-3-7-20(22)12-15-25(23)32-17-19-10-13-21(27)14-11-19/h2-16H,17H2,1H3,(H2,29,30,31)
InChIKeyGTGAIATWENKPLZ-UHFFFAOYSA-N
MW488.39 g/mol
LogP6.65
Rot. Bonds6

About 1-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-(2-methylphenyl)urea

1-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 5240858) has the molecular formula C26H22BrN3O2 and a molecular weight of 488.39 g/mol. Its IUPAC name is 1-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-(2-methylphenyl)urea
PubChem CID5240858
Molecular FormulaC26H22BrN3O2
Molecular Weight488.39 g/mol
Exact Mass487.09
IUPAC Name1-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)NN=Cc1c(OCc2ccc(Br)cc2)ccc2ccccc12
InChIInChI=1S/C26H22BrN3O2/c1-18-6-2-5-9-24(18)29-26(31)30-28-16-23-22-8-4-3-7-20(22)12-15-25(23)32-17-19-10-13-21(27)14-11-19/h2-16H,17H2,1H3,(H2,29,30,31)
InChIKeyGTGAIATWENKPLZ-UHFFFAOYSA-N
XLogP6.65
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-ethoxynaphthalen-1-yl)methylideneamino]-3-(2-methylphenyl)urea
CID 926829
N-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylbenzamide
CID 19061174
N'-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 3373679
2-(4-bromophenyl)-N-[(E)-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 19061644
2-(4-bromophenyl)-N-[(E)-[2-(naphthalen-1-ylmethoxy)naphthalen-1-yl]methylideneamino]acetamide
CID 19061642
2-(4-bromophenyl)-N-[(E)-[2-[(4-iodophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 19061640
N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(Z)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]oxamide
CID 6139460
2-bromo-N-[1-[2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 4553320
1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5233343
2-(4-bromoanilino)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 126355675
1-[[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3636261
1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 4020474

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-(2-methylphenyl)urea (CID 5240858) is 1-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)NN=Cc1c(OCc2ccc(Br)cc2)ccc2ccccc12.
What is the InChIKey of 1-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is GTGAIATWENKPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O2/c1-18-6-2-5-9-24(18)29-26(31)30-28-16-23-22-8-4-3-7-20(22)12-15-25(23)32-17-19-10-13-21(27)14-11-19/h2-16H,17H2,1H3,(H2,29,30,31).
What are the key properties of 1-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-(2-methylphenyl)urea?
1-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 488.39 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 5240858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).