(3S)-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide

C17H26N3O2+ — CID 9305006

IUPAC(3S)-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESCc1ccc(CN(C)C(=O)C[NH+]2CCC[C@H](C(N)=O)C2)cc1
InChIInChI=1S/C17H25N3O2/c1-13-5-7-14(8-6-13)10-19(2)16(21)12-20-9-3-4-15(11-20)17(18)22/h5-8,15H,3-4,9-12H2,1-2H3,(H2,18,22)/p+1/t15-/m0/s1
InChIKeyWDOONBCYQUOIIM-HNNXBMFYSA-O
MW304.41 g/mol
LogP-0.27
Rot. Bonds5

About (3S)-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide

(3S)-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide (PubChem CID 9305006) has the molecular formula C17H26N3O2+ and a molecular weight of 304.41 g/mol. Its IUPAC name is (3S)-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
PubChem CID9305006
Molecular FormulaC17H26N3O2+
Molecular Weight304.41 g/mol
Exact Mass304.20
IUPAC Name(3S)-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESCc1ccc(CN(C)C(=O)C[NH+]2CCC[C@H](C(N)=O)C2)cc1
InChIInChI=1S/C17H25N3O2/c1-13-5-7-14(8-6-13)10-19(2)16(21)12-20-9-3-4-15(11-20)17(18)22/h5-8,15H,3-4,9-12H2,1-2H3,(H2,18,22)/p+1/t15-/m0/s1
InChIKeyWDOONBCYQUOIIM-HNNXBMFYSA-O
XLogP-0.27
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N-methyl-2-pyrrolidin-1-ium-1-ylacetamide
CID 2112597
(3R)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305670
(3S)-1-[2-(4-ethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305636
2-(2-formylpiperidin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 62655146
1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530716
N-methyl-N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542339
(3R)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305291
(3R)-1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 8545953
4-amino-N-methyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 60847411
(3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide
CID 6962116
(3S)-1-(naphthalen-2-ylmethyl)piperidin-1-ium-3-carboxamide
CID 6938276
(3R)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305809

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide (CID 9305006) is (3S)-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide is Cc1ccc(CN(C)C(=O)C[NH+]2CCC[C@H](C(N)=O)C2)cc1.
What is the InChIKey of (3S)-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is WDOONBCYQUOIIM-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H25N3O2/c1-13-5-7-14(8-6-13)10-19(2)16(21)12-20-9-3-4-15(11-20)17(18)22/h5-8,15H,3-4,9-12H2,1-2H3,(H2,18,22)/p+1/t15-/m0/s1.
What are the key properties of (3S)-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 304.41 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9305006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).