2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-2-oxoacetamide

C21H30N2O4 — CID 95252065

IUPAC2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-2-oxoacetamide
SMILESC[C@@H]1CCC[C@@H](OCc2cccc(NC(=O)C(=O)N3CCC[C@H](O)C3)c2)C1
InChIInChI=1S/C21H30N2O4/c1-15-5-2-9-19(11-15)27-14-16-6-3-7-17(12-16)22-20(25)21(26)23-10-4-8-18(24)13-23/h3,6-7,12,15,18-19,24H,2,4-5,8-11,13-14H2,1H3,(H,22,25)/t15-,18+,19-/m1/s1
InChIKeyOUJJFEVIFUHBST-AYOQOUSVSA-N
MW374.48 g/mol
LogP2.70
Rot. Bonds4

About 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-2-oxoacetamide

2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-2-oxoacetamide (PubChem CID 95252065) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-2-oxoacetamide
PubChem CID95252065
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-2-oxoacetamide
SMILESC[C@@H]1CCC[C@@H](OCc2cccc(NC(=O)C(=O)N3CCC[C@H](O)C3)c2)C1
InChIInChI=1S/C21H30N2O4/c1-15-5-2-9-19(11-15)27-14-16-6-3-7-17(12-16)22-20(25)21(26)23-10-4-8-18(24)13-23/h3,6-7,12,15,18-19,24H,2,4-5,8-11,13-14H2,1H3,(H,22,25)/t15-,18+,19-/m1/s1
InChIKeyOUJJFEVIFUHBST-AYOQOUSVSA-N
XLogP2.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]azepane-1-carboxamide
CID 71883147
2-hydroxy-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide
CID 75437260
2-tert-butylsulfanyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide
CID 60599967
2-(cyclopropylmethylamino)-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]acetamide
CID 119754463
3-hydroxy-N-[3-(methoxymethyl)phenyl]piperidine-1-carboxamide
CID 51080395
4-amino-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]pentanamide;hydrochloride
CID 120561478
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-N'-(1-pyridin-4-ylethyl)oxamide
CID 86864516
4-amino-3-methoxy-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]butanamide
CID 120590544
N'-[1-(3-methoxyphenyl)propan-2-yl]-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]oxamide
CID 86943907
N-[3-(hydroxymethyl)phenyl]-2-[(1S,3R)-3-methylcyclohexyl]oxyacetamide
CID 97249076
methyl N-[4-methyl-1-[3-[(3-methylcyclohexyl)oxymethyl]anilino]-1-oxopentan-2-yl]carbamate
CID 60599927
N-(3-ethylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 47032364

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-2-oxoacetamide?
The IUPAC name of 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-2-oxoacetamide (CID 95252065) is 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-2-oxoacetamide.
What is the SMILES notation for 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-2-oxoacetamide?
The canonical SMILES for 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-2-oxoacetamide is C[C@@H]1CCC[C@@H](OCc2cccc(NC(=O)C(=O)N3CCC[C@H](O)C3)c2)C1.
What is the InChIKey of 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-2-oxoacetamide?
The InChIKey is OUJJFEVIFUHBST-AYOQOUSVSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15-5-2-9-19(11-15)27-14-16-6-3-7-17(12-16)22-20(25)21(26)23-10-4-8-18(24)13-23/h3,6-7,12,15,18-19,24H,2,4-5,8-11,13-14H2,1H3,(H,22,25)/t15-,18+,19-/m1/s1.
What are the key properties of 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-2-oxoacetamide?
2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-2-oxoacetamide has a molecular weight of 374.48 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxypiperidin-1-yl]-N-[3-[[(1R,3R)-3-methylcyclohexyl]oxymethyl]phenyl]-2-oxoacetamide is sourced from PubChem (CID 95252065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).