(3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide

C14H18Cl2N3O2+ — CID 9305296

IUPAC(3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H17Cl2N3O2/c15-11-4-3-10(6-12(11)16)18-13(20)8-19-5-1-2-9(7-19)14(17)21/h3-4,6,9H,1-2,5,7-8H2,(H2,17,21)(H,18,20)/p+1/t9-/m0/s1
InChIKeyRRRYTMDBPFUIGG-VIFPVBQESA-O
MW331.22 g/mol
LogP0.71
Rot. Bonds4

About (3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide

(3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide (PubChem CID 9305296) has the molecular formula C14H18Cl2N3O2+ and a molecular weight of 331.22 g/mol. Its IUPAC name is (3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
PubChem CID9305296
Molecular FormulaC14H18Cl2N3O2+
Molecular Weight331.22 g/mol
Exact Mass330.08
IUPAC Name(3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H17Cl2N3O2/c15-11-4-3-10(6-12(11)16)18-13(20)8-19-5-1-2-9(7-19)14(17)21/h3-4,6,9H,1-2,5,7-8H2,(H2,17,21)(H,18,20)/p+1/t9-/m0/s1
InChIKeyRRRYTMDBPFUIGG-VIFPVBQESA-O
XLogP0.71
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 50.71
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-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305589
(3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305747
(3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide
CID 9305311
(3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305636
(3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305597
ethyl (3S)-1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532536
(3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305267
(3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305502
N-(3-chloro-4-fluorophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 2681737
(3R)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305670
(3S)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9306029

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide (CID 9305296) is (3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide is NC(=O)[C@H]1CCC[NH+](CC(=O)Nc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is RRRYTMDBPFUIGG-VIFPVBQESA-O. The full InChI is InChI=1S/C14H17Cl2N3O2/c15-11-4-3-10(6-12(11)16)18-13(20)8-19-5-1-2-9(7-19)14(17)21/h3-4,6,9H,1-2,5,7-8H2,(H2,17,21)(H,18,20)/p+1/t9-/m0/s1.
What are the key properties of (3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 331.22 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3,4-dichloroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9305296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).