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

C21H24N2O5 — CID 168646922

IUPACdimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
SMILESCCCNC(=O)c1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)c(C)c1
InChIInChI=1S/C21H24N2O5/c1-5-11-22-19(24)15-9-10-17(14(2)13-15)23-12-7-6-8-16(20(25)27-3)18(23)21(26)28-4/h6-10,12-13H,5,11H2,1-4H3,(H,22,24)
InChIKeyLIZIEPJNIMXHGH-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.62
Rot. Bonds6

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

dimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168646922) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is dimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168646922
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Namedimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
SMILESCCCNC(=O)c1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)c(C)c1
InChIInChI=1S/C21H24N2O5/c1-5-11-22-19(24)15-9-10-17(14(2)13-15)23-12-7-6-8-16(20(25)27-3)18(23)21(26)28-4/h6-10,12-13H,5,11H2,1-4H3,(H,22,24)
InChIKeyLIZIEPJNIMXHGH-UHFFFAOYSA-N
XLogP2.62
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-methylphenyl]propanoic acid
CID 168648856
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-[2-[2-(4-methylphenoxy)ethylcarbamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168648236
dimethyl 1-(2-bromo-4-fluoro-5-methylphenyl)azepine-2,3-dicarboxylate
CID 168650322
dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate
CID 168648723
3-methyl-4-piperazin-1-yl-N-propylbenzamide
CID 28749402
dimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168650524
dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168650129
dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168646687
dimethyl 1-[2-(3-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168650035
dimethyl 1-[2-(3,4-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647432
dimethyl 1-(2-methyl-3-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601213

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate (CID 168646922) is dimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate is CCCNC(=O)c1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)c(C)c1.
What is the InChIKey of dimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is LIZIEPJNIMXHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-5-11-22-19(24)15-9-10-17(14(2)13-15)23-12-7-6-8-16(20(25)27-3)18(23)21(26)28-4/h6-10,12-13H,5,11H2,1-4H3,(H,22,24).
What are the key properties of dimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 384.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-methyl-4-(propylcarbamoyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).