N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide

C21H21ClN2O4 — CID 4876339

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H21ClN2O4/c22-17-6-4-15(5-7-17)21(26)24-9-1-2-16(12-24)20(25)23-11-14-3-8-18-19(10-14)28-13-27-18/h3-8,10,16H,1-2,9,11-13H2,(H,23,25)
InChIKeyLGWHSGCXGVRRCU-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.24
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide (PubChem CID 4876339) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide
PubChem CID4876339
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H21ClN2O4/c22-17-6-4-15(5-7-17)21(26)24-9-1-2-16(12-24)20(25)23-11-14-3-8-18-19(10-14)28-13-27-18/h3-8,10,16H,1-2,9,11-13H2,(H,23,25)
InChIKeyLGWHSGCXGVRRCU-UHFFFAOYSA-N
XLogP3.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(4-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 8713114
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide
CID 1030627
1-(4-chlorobenzoyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24549508
1-(4-chlorobenzoyl)-N-[[4-(difluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 46684487
1-(4-chlorobenzoyl)-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 55708364
1-(4-chlorobenzoyl)-N-ethylpiperidine-3-carboxamide
CID 47100006
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 1077664
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55622639
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 50799718
1-(4-chlorobenzoyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 48731280
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 53008268
N-[2-(4-aminophenyl)ethyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 119548062

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide (CID 4876339) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCCN(C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide?
The InChIKey is LGWHSGCXGVRRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c22-17-6-4-15(5-7-17)21(26)24-9-1-2-16(12-24)20(25)23-11-14-3-8-18-19(10-14)28-13-27-18/h3-8,10,16H,1-2,9,11-13H2,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide has a molecular weight of 400.86 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 4876339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).