2-amino-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]benzamide;hydrate

C31H40N4O4 — CID 139684801

IUPAC2-amino-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]benzamide;hydrate
SMILESCC(CC(C(=O)N(C)C)(c1ccccc1)c1ccccc1)N1CC[C@@H](NC(=O)c2ccccc2N)[C@H](O)C1.O
InChIInChI=1S/C31H38N4O3.H2O/c1-22(35-19-18-27(28(36)21-35)33-29(37)25-16-10-11-17-26(25)32)20-31(30(38)34(2)3,23-12-6-4-7-13-23)24-14-8-5-9-15-24;/h4-17,22,27-28,36H,18-21,32H2,1-3H3,(H,33,37);1H2/t22?,27-,28-;/m1./s1
InChIKeyYSEBUAKSJAOSII-MTYHNPJZSA-N
MW532.69 g/mol
LogP2.46
Rot. Bonds8

About 2-amino-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]benzamide;hydrate

2-amino-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]benzamide;hydrate (PubChem CID 139684801) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-amino-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]benzamide;hydrate.

Molecular Properties

Compound Name2-amino-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]benzamide;hydrate
PubChem CID139684801
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name2-amino-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]benzamide;hydrate
SMILESCC(CC(C(=O)N(C)C)(c1ccccc1)c1ccccc1)N1CC[C@@H](NC(=O)c2ccccc2N)[C@H](O)C1.O
InChIInChI=1S/C31H38N4O3.H2O/c1-22(35-19-18-27(28(36)21-35)33-29(37)25-16-10-11-17-26(25)32)20-31(30(38)34(2)3,23-12-6-4-7-13-23)24-14-8-5-9-15-24;/h4-17,22,27-28,36H,18-21,32H2,1-3H3,(H,33,37);1H2/t22?,27-,28-;/m1./s1
InChIKeyYSEBUAKSJAOSII-MTYHNPJZSA-N
XLogP2.46
TPSA130.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-cyano-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-2-hydroxybenzamide;hydrate
CID 86744576
bis(N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]thiophene-3-carboxamide);hydrate
CID 88516274
N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 18643567
5-amino-4-chloro-N-[(3S,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 54418496
2-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)benzamide;dihydrochloride
CID 119946727
ethyl N-[3-hydroxy-1-(1-phenylpropyl)piperidin-4-yl]carbamate
CID 67307313
2-amino-N-[2-(3-methylpiperidin-1-yl)propyl]benzamide;dihydrochloride
CID 119946563
2-amino-N-(1-methylpiperidin-4-yl)benzamide;dihydrochloride
CID 119946137
2-amino-N-[1-(2-methylpropanoyl)piperidin-4-yl]benzamide
CID 61213391
2-amino-N-(5-methyl-2-propan-2-ylcyclohexyl)benzamide
CID 61214396
tert-butyl N-[(3R,4R)-3-hydroxy-1-(2-methyl-1-phenylpropyl)piperidin-4-yl]carbamate
CID 67306918
2-amino-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]benzamide
CID 119946551

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]benzamide;hydrate?
The IUPAC name of 2-amino-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]benzamide;hydrate (CID 139684801) is 2-amino-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]benzamide;hydrate.
What is the SMILES notation for 2-amino-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]benzamide;hydrate?
The canonical SMILES for 2-amino-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]benzamide;hydrate is CC(CC(C(=O)N(C)C)(c1ccccc1)c1ccccc1)N1CC[C@@H](NC(=O)c2ccccc2N)[C@H](O)C1.O.
What is the InChIKey of 2-amino-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]benzamide;hydrate?
The InChIKey is YSEBUAKSJAOSII-MTYHNPJZSA-N. The full InChI is InChI=1S/C31H38N4O3.H2O/c1-22(35-19-18-27(28(36)21-35)33-29(37)25-16-10-11-17-26(25)32)20-31(30(38)34(2)3,23-12-6-4-7-13-23)24-14-8-5-9-15-24;/h4-17,22,27-28,36H,18-21,32H2,1-3H3,(H,33,37);1H2/t22?,27-,28-;/m1./s1.
What are the key properties of 2-amino-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]benzamide;hydrate?
2-amino-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]benzamide;hydrate has a molecular weight of 532.69 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]benzamide;hydrate is sourced from PubChem (CID 139684801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).