(3S)-1-[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide

C18H28N3O2+ — CID 9304860

IUPAC(3S)-1-[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)[C@H](C)[NH+]1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C18H27N3O2/c1-3-20(12-15-8-5-4-6-9-15)18(23)14(2)21-11-7-10-16(13-21)17(19)22/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3,(H2,19,22)/p+1/t14-,16-/m0/s1
InChIKeyGXSACAGXIBFVFA-HOCLYGCPSA-O
MW318.44 g/mol
LogP0.20
Rot. Bonds6

About (3S)-1-[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide

(3S)-1-[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide (PubChem CID 9304860) has the molecular formula C18H28N3O2+ and a molecular weight of 318.44 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
PubChem CID9304860
Molecular FormulaC18H28N3O2+
Molecular Weight318.44 g/mol
Exact Mass318.22
IUPAC Name(3S)-1-[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)[C@H](C)[NH+]1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C18H27N3O2/c1-3-20(12-15-8-5-4-6-9-15)18(23)14(2)21-11-7-10-16(13-21)17(19)22/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3,(H2,19,22)/p+1/t14-,16-/m0/s1
InChIKeyGXSACAGXIBFVFA-HOCLYGCPSA-O
XLogP0.20
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443712
N-benzyl-N-ethylcyclobutanecarboxamide
CID 110755489
(2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide
CID 9443239
(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-benzyl-N-ethylpropanamide
CID 9336934
N-benzyl-2-bromo-N-ethylpropanamide
CID 82108939
2-amino-N-benzyl-3-(1,3-dioxolan-2-yl)-N-ethylpropanamide
CID 136558524
N-benzyl-N-ethyl-2-(4-hydroxypiperidin-1-yl)propanamide
CID 110877676
N-[(2R)-4-[benzyl(ethyl)amino]-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 95322825
2-amino-N-benzyl-N-ethylbutanediamide
CID 54928160
N,N-dibenzylcyclohexanecarboxamide
CID 1371794
(3S)-1-[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304736
2-amino-N-benzyl-N-ethyl-3-methylpentanamide;hydrochloride
CID 119674320

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide (CID 9304860) is (3S)-1-[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide is CCN(Cc1ccccc1)C(=O)[C@H](C)[NH+]1CCC[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-1-[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?
The InChIKey is GXSACAGXIBFVFA-HOCLYGCPSA-O. The full InChI is InChI=1S/C18H27N3O2/c1-3-20(12-15-8-5-4-6-9-15)18(23)14(2)21-11-7-10-16(13-21)17(19)22/h4-6,8-9,14,16H,3,7,10-13H2,1-2H3,(H2,19,22)/p+1/t14-,16-/m0/s1.
What are the key properties of (3S)-1-[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?
(3S)-1-[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide has a molecular weight of 318.44 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9304860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).