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

C25H24N2O5 — CID 168646918

IUPACdimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)NC(C)c3ccccc3)cc2)C=CC=C1
InChIInChI=1S/C25H24N2O5/c1-17(18-9-5-4-6-10-18)26-23(28)19-12-14-20(15-13-19)27-16-8-7-11-21(24(29)31-2)22(27)25(30)32-3/h4-17H,1-3H3,(H,26,28)
InChIKeySHNCXUCDINUMSO-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.67
Rot. Bonds6

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

dimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168646918) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is dimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168646918
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Namedimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)NC(C)c3ccccc3)cc2)C=CC=C1
InChIInChI=1S/C25H24N2O5/c1-17(18-9-5-4-6-10-18)26-23(28)19-12-14-20(15-13-19)27-16-8-7-11-21(24(29)31-2)22(27)25(30)32-3/h4-17H,1-3H3,(H,26,28)
InChIKeySHNCXUCDINUMSO-UHFFFAOYSA-N
XLogP3.67
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid
CID 168646147
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647045
dimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate
CID 168646676
dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168649004
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
N-[(1S)-1-phenylethyl]-4-[(E)-3-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]but-2-en-2-yl]benzamide
CID 118604265
dimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168650036
methyl 2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoate
CID 151768789
methyl 2,6-dichloro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoate
CID 166506945
N-(1-phenylethyl)-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 48732576
dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168646687

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate (CID 168646918) is dimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)NC(C)c3ccccc3)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is SHNCXUCDINUMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-17(18-9-5-4-6-10-18)26-23(28)19-12-14-20(15-13-19)27-16-8-7-11-21(24(29)31-2)22(27)25(30)32-3/h4-17H,1-3H3,(H,26,28).
What are the key properties of dimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 432.48 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).