1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide

C15H21ClN3O2+ — CID 8531176

IUPAC1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)C[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C15H20ClN3O2/c1-10-8-12(16)2-3-13(10)18-14(20)9-19-6-4-11(5-7-19)15(17)21/h2-3,8,11H,4-7,9H2,1H3,(H2,17,21)(H,18,20)/p+1
InChIKeyYKHBJTLKENXACY-UHFFFAOYSA-O
MW310.81 g/mol
LogP0.37
Rot. Bonds4

About 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide

1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide (PubChem CID 8531176) has the molecular formula C15H21ClN3O2+ and a molecular weight of 310.81 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
PubChem CID8531176
Molecular FormulaC15H21ClN3O2+
Molecular Weight310.81 g/mol
Exact Mass310.13
IUPAC Name1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)C[NH+]1CCC(C(N)=O)CC1
InChIInChI=1S/C15H20ClN3O2/c1-10-8-12(16)2-3-13(10)18-14(20)9-19-6-4-11(5-7-19)15(17)21/h2-3,8,11H,4-7,9H2,1H3,(H2,17,21)(H,18,20)/p+1
InChIKeyYKHBJTLKENXACY-UHFFFAOYSA-O
XLogP0.37
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2,5-dimethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531065
N-(4-chloro-2-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8547275
(3R)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305670
N-(4-chloro-2-methylphenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 8963304
1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531098
1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 6945137
methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741823
1-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530704
1-[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530820
N-(4-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592568
(3S)-1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305552
methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 7986996

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide (CID 8531176) is 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide is Cc1cc(Cl)ccc1NC(=O)C[NH+]1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is YKHBJTLKENXACY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20ClN3O2/c1-10-8-12(16)2-3-13(10)18-14(20)9-19-6-4-11(5-7-19)15(17)21/h2-3,8,11H,4-7,9H2,1H3,(H2,17,21)(H,18,20)/p+1.
What are the key properties of 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 310.81 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 8531176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).