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

C21H24N2O5 — CID 168647513

IUPACdimethyl 1-[4-(pentanoylamino)phenyl]azepine-2,3-dicarboxylate
SMILESCCCCC(=O)Nc1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)cc1
InChIInChI=1S/C21H24N2O5/c1-4-5-9-18(24)22-15-10-12-16(13-11-15)23-14-7-6-8-17(20(25)27-2)19(23)21(26)28-3/h6-8,10-14H,4-5,9H2,1-3H3,(H,22,24)
InChIKeyKMACKAZSLBLJGI-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.31
Rot. Bonds7

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

dimethyl 1-[4-(pentanoylamino)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168647513) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is dimethyl 1-[4-(pentanoylamino)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(pentanoylamino)phenyl]azepine-2,3-dicarboxylate
PubChem CID168647513
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Namedimethyl 1-[4-(pentanoylamino)phenyl]azepine-2,3-dicarboxylate
SMILESCCCCC(=O)Nc1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)cc1
InChIInChI=1S/C21H24N2O5/c1-4-5-9-18(24)22-15-10-12-16(13-11-15)23-14-7-6-8-17(20(25)27-2)19(23)21(26)28-3/h6-8,10-14H,4-5,9H2,1-3H3,(H,22,24)
InChIKeyKMACKAZSLBLJGI-UHFFFAOYSA-N
XLogP3.31
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate
CID 168648983
4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid
CID 168646147
dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647218
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
dimethyl 1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]azepine-2,3-dicarboxylate
CID 168648756
dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate
CID 168646436
dimethyl 1-[2-[(4-methylphenyl)carbamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168646687
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168649004
dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate
CID 168646190
N-(4-methylphenyl)pentanamide
CID 3662375

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(pentanoylamino)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(pentanoylamino)phenyl]azepine-2,3-dicarboxylate (CID 168647513) is dimethyl 1-[4-(pentanoylamino)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(pentanoylamino)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(pentanoylamino)phenyl]azepine-2,3-dicarboxylate is CCCCC(=O)Nc1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)cc1.
What is the InChIKey of dimethyl 1-[4-(pentanoylamino)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is KMACKAZSLBLJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-5-9-18(24)22-15-10-12-16(13-11-15)23-14-7-6-8-17(20(25)27-2)19(23)21(26)28-3/h6-8,10-14H,4-5,9H2,1-3H3,(H,22,24).
What are the key properties of dimethyl 1-[4-(pentanoylamino)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-(pentanoylamino)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 384.43 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-(pentanoylamino)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168647513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).