dimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate

C26H26N2O6 — CID 168648236

IUPACdimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NCCOc2ccc(C)cc2)C=CC=C1
InChIInChI=1S/C26H26N2O6/c1-18-11-13-19(14-12-18)34-17-15-27-24(29)20-8-4-5-10-22(20)28-16-7-6-9-21(25(30)32-2)23(28)26(31)33-3/h4-14,16H,15,17H2,1-3H3,(H,27,29)
InChIKeyKRZOIUOLEDSJFJ-UHFFFAOYSA-N
MW462.50 g/mol
LogP3.29
Rot. Bonds8

About dimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648236) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is dimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168648236
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Namedimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NCCOc2ccc(C)cc2)C=CC=C1
InChIInChI=1S/C26H26N2O6/c1-18-11-13-19(14-12-18)34-17-15-27-24(29)20-8-4-5-10-22(20)28-16-7-6-9-21(25(30)32-2)23(28)26(31)33-3/h4-14,16H,15,17H2,1-3H3,(H,27,29)
InChIKeyKRZOIUOLEDSJFJ-UHFFFAOYSA-N
XLogP3.29
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168646687
dimethyl 1-[2-[2-(2-methoxyphenyl)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168648845
dimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647009
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid
CID 168646570
dimethyl 1-[2-[hydroxy-bis(4-methylphenyl)methyl]phenyl]azepine-2,3-dicarboxylate
CID 168648116
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
CID 168646098
dimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646922
2,4-dimethyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 27823691
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
CID 168649060

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate (CID 168648236) is dimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NCCOc2ccc(C)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is KRZOIUOLEDSJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-18-11-13-19(14-12-18)34-17-15-27-24(29)20-8-4-5-10-22(20)28-16-7-6-9-21(25(30)32-2)23(28)26(31)33-3/h4-14,16H,15,17H2,1-3H3,(H,27,29).
What are the key properties of dimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 462.50 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).