2-benzyl-N-(2,5-dimethoxyphenyl)-7-oxoazepane-2-carboxamide

C22H26N2O4 — CID 91919465

IUPAC2-benzyl-N-(2,5-dimethoxyphenyl)-7-oxoazepane-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2(Cc3ccccc3)CCCCC(=O)N2)c1
InChIInChI=1S/C22H26N2O4/c1-27-17-11-12-19(28-2)18(14-17)23-21(26)22(13-7-6-10-20(25)24-22)15-16-8-4-3-5-9-16/h3-5,8-9,11-12,14H,6-7,10,13,15H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyPLSZXISXZCZVFJ-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.31
Rot. Bonds6

About 2-benzyl-N-(2,5-dimethoxyphenyl)-7-oxoazepane-2-carboxamide

2-benzyl-N-(2,5-dimethoxyphenyl)-7-oxoazepane-2-carboxamide (PubChem CID 91919465) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-benzyl-N-(2,5-dimethoxyphenyl)-7-oxoazepane-2-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-(2,5-dimethoxyphenyl)-7-oxoazepane-2-carboxamide
PubChem CID91919465
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name2-benzyl-N-(2,5-dimethoxyphenyl)-7-oxoazepane-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)C2(Cc3ccccc3)CCCCC(=O)N2)c1
InChIInChI=1S/C22H26N2O4/c1-27-17-11-12-19(28-2)18(14-17)23-21(26)22(13-7-6-10-20(25)24-22)15-16-8-4-3-5-9-16/h3-5,8-9,11-12,14H,6-7,10,13,15H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyPLSZXISXZCZVFJ-UHFFFAOYSA-N
XLogP3.31
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2,5-dimethoxyphenyl)-2-methyl-7-oxoazepane-2-carboxamide
CID 164633014
N-(2,5-dimethoxyphenyl)-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 2622579
1-N-(2,5-dimethoxyphenyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108980986
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea
CID 20951008
N-(2,5-dimethoxyphenyl)adamantane-1-carboxamide
CID 532254
benzyl N-(2,5-dimethoxyanilino)carbamate
CID 141011379
N-(2,5-dimethoxyphenyl)-2-methyl-1-(2-phenoxyethyl)azetidine-2-carboxamide
CID 46948281
N-(2,5-dimethoxyphenyl)-2-(3-oxo-2-phenyl-1,4-diazaspiro[4.4]non-1-en-4-yl)acetamide
CID 91891060
2-(2-benzylimino-4-oxo-1,3-thiazolidin-5-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 135481479
1-N-(3-acetamidophenyl)-1-N'-(2,5-dimethoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108983285
1-N'-(2,5-dimethoxyphenyl)-1-N-(2,3-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981643
N,1-bis(2,5-dimethoxyphenyl)-4-oxo-2-phenylazetidine-2-carboxamide
CID 3759360

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(2,5-dimethoxyphenyl)-7-oxoazepane-2-carboxamide?
The IUPAC name of 2-benzyl-N-(2,5-dimethoxyphenyl)-7-oxoazepane-2-carboxamide (CID 91919465) is 2-benzyl-N-(2,5-dimethoxyphenyl)-7-oxoazepane-2-carboxamide.
What is the SMILES notation for 2-benzyl-N-(2,5-dimethoxyphenyl)-7-oxoazepane-2-carboxamide?
The canonical SMILES for 2-benzyl-N-(2,5-dimethoxyphenyl)-7-oxoazepane-2-carboxamide is COc1ccc(OC)c(NC(=O)C2(Cc3ccccc3)CCCCC(=O)N2)c1.
What is the InChIKey of 2-benzyl-N-(2,5-dimethoxyphenyl)-7-oxoazepane-2-carboxamide?
The InChIKey is PLSZXISXZCZVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-27-17-11-12-19(28-2)18(14-17)23-21(26)22(13-7-6-10-20(25)24-22)15-16-8-4-3-5-9-16/h3-5,8-9,11-12,14H,6-7,10,13,15H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2-benzyl-N-(2,5-dimethoxyphenyl)-7-oxoazepane-2-carboxamide?
2-benzyl-N-(2,5-dimethoxyphenyl)-7-oxoazepane-2-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(2,5-dimethoxyphenyl)-7-oxoazepane-2-carboxamide is sourced from PubChem (CID 91919465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).