(3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide

C17H26N3O2+ — CID 9305311

IUPAC(3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)C[NH+]2CCC[C@H](C(N)=O)C2)cc1
InChIInChI=1S/C17H25N3O2/c1-12(2)13-5-7-15(8-6-13)19-16(21)11-20-9-3-4-14(10-20)17(18)22/h5-8,12,14H,3-4,9-11H2,1-2H3,(H2,18,22)(H,19,21)/p+1/t14-/m0/s1
InChIKeyCHQMTBBVWPLGKF-AWEZNQCLSA-O
MW304.41 g/mol
LogP0.53
Rot. Bonds5

About (3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide

(3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide (PubChem CID 9305311) has the molecular formula C17H26N3O2+ and a molecular weight of 304.41 g/mol. Its IUPAC name is (3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide
PubChem CID9305311
Molecular FormulaC17H26N3O2+
Molecular Weight304.41 g/mol
Exact Mass304.20
IUPAC Name(3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide
SMILESCC(C)c1ccc(NC(=O)C[NH+]2CCC[C@H](C(N)=O)C2)cc1
InChIInChI=1S/C17H25N3O2/c1-12(2)13-5-7-15(8-6-13)19-16(21)11-20-9-3-4-14(10-20)17(18)22/h5-8,12,14H,3-4,9-11H2,1-2H3,(H2,18,22)(H,19,21)/p+1/t14-/m0/s1
InChIKeyCHQMTBBVWPLGKF-AWEZNQCLSA-O
XLogP0.53
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-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

(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-(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-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305267
(3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9306099
(3R)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305747
(3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305597
(3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305502
(3S)-1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperidin-1-ium-3-carboxamide
CID 8545150
(3R)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305291
(3R)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305670

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide (CID 9305311) is (3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide is CC(C)c1ccc(NC(=O)C[NH+]2CCC[C@H](C(N)=O)C2)cc1.
What is the InChIKey of (3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is CHQMTBBVWPLGKF-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H25N3O2/c1-12(2)13-5-7-15(8-6-13)19-16(21)11-20-9-3-4-14(10-20)17(18)22/h5-8,12,14H,3-4,9-11H2,1-2H3,(H2,18,22)(H,19,21)/p+1/t14-/m0/s1.
What are the key properties of (3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 304.41 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9305311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).