(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide

C22H29N3O2 — CID 175717836

IUPAC(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](N)C2CCC(C)CC2)cc1
InChIInChI=1S/C22H29N3O2/c1-14-4-6-18(7-5-14)21(23)22(26)24-19-10-8-17(9-11-19)20-15(2)12-13-25(27)16(20)3/h8-14,18,21H,4-7,23H2,1-3H3,(H,24,26)/t14?,18?,21-/m0/s1
InChIKeyLRGXQKUPIWOGDC-LREWSXEPSA-N
MW367.49 g/mol
LogP3.70
Rot. Bonds4

About (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide

(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide (PubChem CID 175717836) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide
PubChem CID175717836
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](N)C2CCC(C)CC2)cc1
InChIInChI=1S/C22H29N3O2/c1-14-4-6-18(7-5-14)21(23)22(26)24-19-10-8-17(9-11-19)20-15(2)12-13-25(27)16(20)3/h8-14,18,21H,4-7,23H2,1-3H3,(H,24,26)/t14?,18?,21-/m0/s1
InChIKeyLRGXQKUPIWOGDC-LREWSXEPSA-N
XLogP3.70
TPSA82.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide
CID 175717815
tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 170425348
N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 163275793
2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride
CID 170425442
(2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide
CID 163275733
N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 175963866
N-[(1S)-1-cyclopentyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514278
(2S)-2-amino-2-cyclohexyl-N-[4-(3,5-dimethyl-4-pyridinyl)phenyl]acetamide
CID 163275805
(2S)-2-amino-2-cyclopentyl-N-[4-(2,4-dimethyl-3-pyridinyl)phenyl]acetamide
CID 175462730
3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
CID 163275719
N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514385
(2S)-2-amino-2-(4-methylcyclohexyl)-N-[4-(oxan-4-yl)phenyl]acetamide;hydrochloride
CID 175699695

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide?
The IUPAC name of (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide (CID 175717836) is (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide?
The canonical SMILES for (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide is Cc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](N)C2CCC(C)CC2)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide?
The InChIKey is LRGXQKUPIWOGDC-LREWSXEPSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-14-4-6-18(7-5-14)21(23)22(26)24-19-10-8-17(9-11-19)20-15(2)12-13-25(27)16(20)3/h8-14,18,21H,4-7,23H2,1-3H3,(H,24,26)/t14?,18?,21-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide?
(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide has a molecular weight of 367.49 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 175717836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).