(3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide

C15H20Cl2N3O2+ — CID 9305597

IUPAC(3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESCc1ccc(Cl)c(NC(=O)C[NH+]2CCC[C@H](C(N)=O)C2)c1Cl
InChIInChI=1S/C15H19Cl2N3O2/c1-9-4-5-11(16)14(13(9)17)19-12(21)8-20-6-2-3-10(7-20)15(18)22/h4-5,10H,2-3,6-8H2,1H3,(H2,18,22)(H,19,21)/p+1/t10-/m0/s1
InChIKeyMAQZPTNDKLHQAZ-JTQLQIEISA-O
MW345.25 g/mol
LogP1.02
Rot. Bonds4

About (3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide

(3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide (PubChem CID 9305597) has the molecular formula C15H20Cl2N3O2+ and a molecular weight of 345.25 g/mol. Its IUPAC name is (3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
PubChem CID9305597
Molecular FormulaC15H20Cl2N3O2+
Molecular Weight345.25 g/mol
Exact Mass344.09
IUPAC Name(3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESCc1ccc(Cl)c(NC(=O)C[NH+]2CCC[C@H](C(N)=O)C2)c1Cl
InChIInChI=1S/C15H19Cl2N3O2/c1-9-4-5-11(16)14(13(9)17)19-12(21)8-20-6-2-3-10(7-20)15(18)22/h4-5,10H,2-3,6-8H2,1H3,(H2,18,22)(H,19,21)/p+1/t10-/m0/s1
InChIKeyMAQZPTNDKLHQAZ-JTQLQIEISA-O
XLogP1.02
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305299
(3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305296
(3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305502
(3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9306099
(3R)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305670
(3R)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305291
(3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide
CID 9305311
N-(2,6-dichloro-3-methylphenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930472
(3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305636
(3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305589
(3R)-1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 8545953
ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654222

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide (CID 9305597) is (3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide is Cc1ccc(Cl)c(NC(=O)C[NH+]2CCC[C@H](C(N)=O)C2)c1Cl.
What is the InChIKey of (3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is MAQZPTNDKLHQAZ-JTQLQIEISA-O. The full InChI is InChI=1S/C15H19Cl2N3O2/c1-9-4-5-11(16)14(13(9)17)19-12(21)8-20-6-2-3-10(7-20)15(18)22/h4-5,10H,2-3,6-8H2,1H3,(H2,18,22)(H,19,21)/p+1/t10-/m0/s1.
What are the key properties of (3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 345.25 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9305597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).