dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate

C24H22N2O5 — CID 168646687

IUPACdimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)Nc2ccc(C)cc2)C=CC=C1
InChIInChI=1S/C24H22N2O5/c1-16-11-13-17(14-12-16)25-22(27)18-8-4-5-10-20(18)26-15-7-6-9-19(23(28)30-2)21(26)24(29)31-3/h4-15H,1-3H3,(H,25,27)
InChIKeyKPKQVOYTBPGMCF-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.74
Rot. Bonds5

About dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168646687) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168646687
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Namedimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)Nc2ccc(C)cc2)C=CC=C1
InChIInChI=1S/C24H22N2O5/c1-16-11-13-17(14-12-16)25-22(27)18-8-4-5-10-20(18)26-15-7-6-9-19(23(28)30-2)21(26)24(29)31-3/h4-15H,1-3H3,(H,25,27)
InChIKeyKPKQVOYTBPGMCF-UHFFFAOYSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168648236
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-acetamidophenyl)azepine-2,3-dicarboxylate
CID 168646098
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637
dimethyl 1-[2-(3,4-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647432
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
CID 168649060
dimethyl 1-[2-chloro-5-(4-methylbenzoyl)phenyl]azepine-2,3-dicarboxylate
CID 168650478
dimethyl 1-(2-methyl-3-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601213
dimethyl 1-[2-(3-ethoxycarbonylpiperidine-1-carbonyl)phenyl]azepine-2,3-dicarboxylate
CID 168648815
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate (CID 168646687) is dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)Nc2ccc(C)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is KPKQVOYTBPGMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-16-11-13-17(14-12-16)25-22(27)18-8-4-5-10-20(18)26-15-7-6-9-19(23(28)30-2)21(26)24(29)31-3/h4-15H,1-3H3,(H,25,27).
What are the key properties of dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 418.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).