1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide

C16H18N3O2+ — CID 8831673

IUPAC1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H](C)[n+]2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C16H17N3O2/c1-11-5-7-14(8-6-11)18-16(21)12(2)19-9-3-4-13(10-19)15(17)20/h3-10,12H,1-2H3,(H2-,17,18,20,21)/p+1/t12-/m0/s1
InChIKeyASTYCKPPGQWMOU-LBPRGKRZSA-O
MW284.34 g/mol
LogP1.58
Rot. Bonds4

About 1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide

1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide (PubChem CID 8831673) has the molecular formula C16H18N3O2+ and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide
PubChem CID8831673
Molecular FormulaC16H18N3O2+
Molecular Weight284.34 g/mol
Exact Mass284.14
IUPAC Name1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H](C)[n+]2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C16H17N3O2/c1-11-5-7-14(8-6-11)18-16(21)12(2)19-9-3-4-13(10-19)15(17)20/h3-10,12H,1-2H3,(H2-,17,18,20,21)/p+1/t12-/m0/s1
InChIKeyASTYCKPPGQWMOU-LBPRGKRZSA-O
XLogP1.58
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide
CID 8830820
(2R)-N-(4-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide
CID 8827101
1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide
CID 8853641
(2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide
CID 8773398
(2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide
CID 8827056
(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 8830953
(2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
CID 8830754
3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide
CID 26700100
(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-phenoxyphenyl)propanamide
CID 8773410
3-(2-aminopropanoylamino)benzamide
CID 61258270
4-[[(2S)-2-chloropropanoyl]amino]benzamide
CID 2118148
4-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzamide
CID 43007121

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide (CID 8831673) is 1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide is Cc1ccc(NC(=O)[C@H](C)[n+]2cccc(C(N)=O)c2)cc1.
What is the InChIKey of 1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide?
The InChIKey is ASTYCKPPGQWMOU-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H17N3O2/c1-11-5-7-14(8-6-11)18-16(21)12(2)19-9-3-4-13(10-19)15(17)20/h3-10,12H,1-2H3,(H2-,17,18,20,21)/p+1/t12-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide?
1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide has a molecular weight of 284.34 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 8831673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).