N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide

C21H26ClN2O+ — CID 8590026

IUPACN-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C21H25ClN2O/c1-15-3-4-16(2)20(13-15)21(25)23-19-9-11-24(12-10-19)14-17-5-7-18(22)8-6-17/h3-8,13,19H,9-12,14H2,1-2H3,(H,23,25)/p+1
InChIKeyJNPILMOYHNDWML-UHFFFAOYSA-O
MW357.91 g/mol
LogP2.93
Rot. Bonds4

About N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide

N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide (PubChem CID 8590026) has the molecular formula C21H26ClN2O+ and a molecular weight of 357.91 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide
PubChem CID8590026
Molecular FormulaC21H26ClN2O+
Molecular Weight357.91 g/mol
Exact Mass357.17
IUPAC NameN-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C21H25ClN2O/c1-15-3-4-16(2)20(13-15)21(25)23-19-9-11-24(12-10-19)14-17-5-7-18(22)8-6-17/h3-8,13,19H,9-12,14H2,1-2H3,(H,23,25)/p+1
InChIKeyJNPILMOYHNDWML-UHFFFAOYSA-O
XLogP2.93
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.91
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-fluoro-4-methylbenzamide
CID 8934739
5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2-nitrobenzamide
CID 8590046
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3-(4-methylphenyl)prop-2-enamide
CID 8590205
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-propan-2-ylbenzamide
CID 8589992
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfanylbenzamide
CID 8590292
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,4-dimethoxybenzamide
CID 8590009
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide
CID 8590224
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 8590207
N-cyclohexyl-2,5-dimethylbenzamide
CID 925443
5-chloro-N-cyclohexyl-2-methylbenzamide
CID 83407385
5-chloro-N-cyclopropyl-2-methylbenzamide;5-chloro-2-methylbenzoic acid
CID 159378418
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide
CID 8590309

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide (CID 8590026) is N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide is Cc1ccc(C)c(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide?
The InChIKey is JNPILMOYHNDWML-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25ClN2O/c1-15-3-4-16(2)20(13-15)21(25)23-19-9-11-24(12-10-19)14-17-5-7-18(22)8-6-17/h3-8,13,19H,9-12,14H2,1-2H3,(H,23,25)/p+1.
What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide?
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide has a molecular weight of 357.91 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide is sourced from PubChem (CID 8590026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).