6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C21H23ClN2O3 — CID 55387685

IUPAC6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(Nc1ccccc1N1CCCCC1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C21H23ClN2O3/c22-16-13-15(14-19-20(16)27-12-6-11-26-19)21(25)23-17-7-2-3-8-18(17)24-9-4-1-5-10-24/h2-3,7-8,13-14H,1,4-6,9-12H2,(H,23,25)
InChIKeyJYIKLYNSJAADMR-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.74
Rot. Bonds3

About 6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 55387685) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID55387685
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(Nc1ccccc1N1CCCCC1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C21H23ClN2O3/c22-16-13-15(14-19-20(16)27-12-6-11-26-19)21(25)23-17-7-2-3-8-18(17)24-9-4-1-5-10-24/h2-3,7-8,13-14H,1,4-6,9-12H2,(H,23,25)
InChIKeyJYIKLYNSJAADMR-UHFFFAOYSA-N
XLogP4.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996637
3,4-dichloro-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 960458
N-(2-benzylphenyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9192448
3,5-dichloro-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 16557750
N-[2-(azepan-1-yl)phenyl]-5,6-dichloropyridine-3-carboxamide
CID 18287671
N-[2-(azepan-1-yl)phenyl]benzamide
CID 24652732
3-chloro-4,5-dimethoxy-N-(2-piperidin-1-ylphenyl)benzamide
CID 26520153
6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 78811827
N-(3-chloro-2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1254488
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
3,5-dimethyl-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 7492197

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 55387685) is 6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is O=C(Nc1ccccc1N1CCCCC1)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is JYIKLYNSJAADMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c22-16-13-15(14-19-20(16)27-12-6-11-26-19)21(25)23-17-7-2-3-8-18(17)24-9-4-1-5-10-24/h2-3,7-8,13-14H,1,4-6,9-12H2,(H,23,25).
What are the key properties of 6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 386.88 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 55387685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).