(3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide

C20H32N3O2+ — CID 9306099

IUPAC(3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C[NH+]1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C20H31N3O2/c1-13(2)16-8-5-9-17(14(3)4)19(16)22-18(24)12-23-10-6-7-15(11-23)20(21)25/h5,8-9,13-15H,6-7,10-12H2,1-4H3,(H2,21,25)(H,22,24)/p+1/t15-/m0/s1
InChIKeyKWRPFKDRMIKMOG-HNNXBMFYSA-O
MW346.50 g/mol
LogP1.65
Rot. Bonds6

About (3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide

(3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide (PubChem CID 9306099) has the molecular formula C20H32N3O2+ and a molecular weight of 346.50 g/mol. Its IUPAC name is (3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
PubChem CID9306099
Molecular FormulaC20H32N3O2+
Molecular Weight346.50 g/mol
Exact Mass346.25
IUPAC Name(3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)C[NH+]1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C20H31N3O2/c1-13(2)16-8-5-9-17(14(3)4)19(16)22-18(24)12-23-10-6-7-15(11-23)20(21)25/h5,8-9,13-15H,6-7,10-12H2,1-4H3,(H2,21,25)(H,22,24)/p+1/t15-/m0/s1
InChIKeyKWRPFKDRMIKMOG-HNNXBMFYSA-O
XLogP1.65
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305502
(3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide
CID 9305311
(3R)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305291
(3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305597
ethyl (3R)-1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxylate
CID 8532871
(3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305636
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8931075
(3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305589
N-(2-methyl-6-propan-2-ylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 2652799
(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-(2,4-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305670

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide (CID 9306099) is (3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)C[NH+]1CCC[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is KWRPFKDRMIKMOG-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H31N3O2/c1-13(2)16-8-5-9-17(14(3)4)19(16)22-18(24)12-23-10-6-7-15(11-23)20(21)25/h5,8-9,13-15H,6-7,10-12H2,1-4H3,(H2,21,25)(H,22,24)/p+1/t15-/m0/s1.
What are the key properties of (3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 346.50 g/mol, XLogP of 1.65, 6 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-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9306099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).