N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide

C20H21ClN2O3 — CID 50945546

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O3/c21-15-7-5-14(6-8-15)17-4-2-1-3-11-23(17)20(24)22-16-9-10-18-19(12-16)26-13-25-18/h5-10,12,17H,1-4,11,13H2,(H,22,24)
InChIKeySFFNAOKIAWMBCT-UHFFFAOYSA-N
MW372.85 g/mol
LogP5.22
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide

N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide (PubChem CID 50945546) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide
PubChem CID50945546
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCCCCC1c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O3/c21-15-7-5-14(6-8-15)17-4-2-1-3-11-23(17)20(24)22-16-9-10-18-19(12-16)26-13-25-18/h5-10,12,17H,1-4,11,13H2,(H,22,24)
InChIKeySFFNAOKIAWMBCT-UHFFFAOYSA-N
XLogP5.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.85
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)azepane-1-carboxamide
CID 93076688
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856304
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51694842
(2R)-N-(1,3-benzodioxol-5-yl)-2-(1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 97283745
(2R)-2-(4-chlorophenyl)-N-(3,4-dimethylphenyl)pyrrolidine-1-carboxamide
CID 51694814
2-(1,3-benzodioxol-5-yl)-N-thiophen-3-ylpyrrolidine-1-carboxamide
CID 126777607
N-(1,3-benzodioxol-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 50946008
N-(1,3-benzodioxol-5-yl)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
CID 50947725
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 9398885
methyl 4-[[(2S)-2-(4-chlorophenyl)pyrrolidine-1-carbonyl]amino]benzoate
CID 51855981
(2R)-2-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 51856535
1-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 43318323

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide (CID 50945546) is N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide is O=C(Nc1ccc2c(c1)OCO2)N1CCCCCC1c1ccc(Cl)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide?
The InChIKey is SFFNAOKIAWMBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c21-15-7-5-14(6-8-15)17-4-2-1-3-11-23(17)20(24)22-16-9-10-18-19(12-16)26-13-25-18/h5-10,12,17H,1-4,11,13H2,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide has a molecular weight of 372.85 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)azepane-1-carboxamide is sourced from PubChem (CID 50945546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).