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

C21H24N2O5 — CID 168649982

IUPACdimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)c(NC(=O)C(C)C)c2)C=CC=C1
InChIInChI=1S/C21H24N2O5/c1-13(2)19(24)22-17-12-15(10-9-14(17)3)23-11-7-6-8-16(20(25)27-4)18(23)21(26)28-5/h6-13H,1-5H3,(H,22,24)
InChIKeyPDFUGVOXMSQNGW-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.08
Rot. Bonds5

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

dimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168649982) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is dimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate
PubChem CID168649982
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Namedimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)c(NC(=O)C(C)C)c2)C=CC=C1
InChIInChI=1S/C21H24N2O5/c1-13(2)19(24)22-17-12-15(10-9-14(17)3)23-11-7-6-8-16(20(25)27-4)18(23)21(26)28-5/h6-13H,1-5H3,(H,22,24)
InChIKeyPDFUGVOXMSQNGW-UHFFFAOYSA-N
XLogP3.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate
CID 168646657
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169
dimethyl 1-(4-chloro-3-propan-2-yloxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646843
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate
CID 168647923
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate
CID 168647391
dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate
CID 168649844
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate (CID 168649982) is dimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C)c(NC(=O)C(C)C)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is PDFUGVOXMSQNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-13(2)19(24)22-17-12-15(10-9-14(17)3)23-11-7-6-8-16(20(25)27-4)18(23)21(26)28-5/h6-13H,1-5H3,(H,22,24).
What are the key properties of dimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 384.43 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).