1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide

C21H24ClN2O3+ — CID 7299995

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H23ClN2O3/c22-18-4-2-1-3-17(18)12-23-21(25)16-7-9-24(10-8-16)13-15-5-6-19-20(11-15)27-14-26-19/h1-6,11,16H,7-10,12-14H2,(H,23,25)/p+1
InChIKeyJIRRNNGADKQZSE-UHFFFAOYSA-O
MW387.89 g/mol
LogP2.18
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide (PubChem CID 7299995) has the molecular formula C21H24ClN2O3+ and a molecular weight of 387.89 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
PubChem CID7299995
Molecular FormulaC21H24ClN2O3+
Molecular Weight387.89 g/mol
Exact Mass387.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H23ClN2O3/c22-18-4-2-1-3-17(18)12-23-21(25)16-7-9-24(10-8-16)13-15-5-6-19-20(11-15)27-14-26-19/h1-6,11,16H,7-10,12-14H2,(H,23,25)/p+1
InChIKeyJIRRNNGADKQZSE-UHFFFAOYSA-O
XLogP2.18
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
N-[(2-chlorophenyl)methyl]cyclobutanecarboxamide
CID 17173308
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide
CID 4607112
1-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium
CID 4105213
N-[[4-chloro-3-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 67479328
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 8531461
N-[(2-chlorophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 53284707
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 2210411
N-[(2-chlorophenyl)methyl]thiane-4-carboxamide
CID 110851376
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 51836404

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide (CID 7299995) is 1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide is O=C(NCc1ccccc1Cl)C1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is JIRRNNGADKQZSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23ClN2O3/c22-18-4-2-1-3-17(18)12-23-21(25)16-7-9-24(10-8-16)13-15-5-6-19-20(11-15)27-14-26-19/h1-6,11,16H,7-10,12-14H2,(H,23,25)/p+1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 387.89 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7299995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).