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

C16H24N3O2+ — CID 9305636

IUPAC(3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESCCc1ccc(NC(=O)C[NH+]2CCC[C@H](C(N)=O)C2)cc1
InChIInChI=1S/C16H23N3O2/c1-2-12-5-7-14(8-6-12)18-15(20)11-19-9-3-4-13(10-19)16(17)21/h5-8,13H,2-4,9-11H2,1H3,(H2,17,21)(H,18,20)/p+1/t13-/m0/s1
InChIKeyZUONYJCKTGERGJ-ZDUSSCGKSA-O
MW290.39 g/mol
LogP-0.03
Rot. Bonds5

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

(3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide (PubChem CID 9305636) has the molecular formula C16H24N3O2+ and a molecular weight of 290.39 g/mol. Its IUPAC name is (3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
PubChem CID9305636
Molecular FormulaC16H24N3O2+
Molecular Weight290.39 g/mol
Exact Mass290.19
IUPAC Name(3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESCCc1ccc(NC(=O)C[NH+]2CCC[C@H](C(N)=O)C2)cc1
InChIInChI=1S/C16H23N3O2/c1-2-12-5-7-14(8-6-12)18-15(20)11-19-9-3-4-13(10-19)16(17)21/h5-8,13H,2-4,9-11H2,1H3,(H2,17,21)(H,18,20)/p+1/t13-/m0/s1
InChIKeyZUONYJCKTGERGJ-ZDUSSCGKSA-O
XLogP-0.03
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[2-(4-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305589
(3S)-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]piperidin-1-ium-3-carboxamide
CID 9305311
(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-(3,4-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305747
(3R)-1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305267
ethyl (3S)-1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532224
(3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305502
1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531109
(3R)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305670
(3S)-1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9306099
(3R)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305291

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide (CID 9305636) is (3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide is CCc1ccc(NC(=O)C[NH+]2CCC[C@H](C(N)=O)C2)cc1.
What is the InChIKey of (3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is ZUONYJCKTGERGJ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H23N3O2/c1-2-12-5-7-14(8-6-12)18-15(20)11-19-9-3-4-13(10-19)16(17)21/h5-8,13H,2-4,9-11H2,1H3,(H2,17,21)(H,18,20)/p+1/t13-/m0/s1.
What are the key properties of (3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 290.39 g/mol, XLogP of -0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9305636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).