N-[3-hydroxy-3-phenyl-5-[4-[(2-phenylacetyl)-prop-2-enylamino]piperidin-1-yl]pentyl]-2,2-dimethylpropanamide

C32H45N3O3 — CID 89231029

IUPACN-[3-hydroxy-3-phenyl-5-[4-[(2-phenylacetyl)-prop-2-enylamino]piperidin-1-yl]pentyl]-2,2-dimethylpropanamide
SMILESC=CCN(C(=O)Cc1ccccc1)C1CCN(CCC(O)(CCNC(=O)C(C)(C)C)c2ccccc2)CC1
InChIInChI=1S/C32H45N3O3/c1-5-21-35(29(36)25-26-12-8-6-9-13-26)28-16-22-34(23-17-28)24-19-32(38,27-14-10-7-11-15-27)18-20-33-30(37)31(2,3)4/h5-15,28,38H,1,16-25H2,2-4H3,(H,33,37)
InChIKeyOZNSREYOPWORBC-UHFFFAOYSA-N
MW519.73 g/mol
LogP4.54
Rot. Bonds12

About N-[3-hydroxy-3-phenyl-5-[4-[(2-phenylacetyl)-prop-2-enylamino]piperidin-1-yl]pentyl]-2,2-dimethylpropanamide

N-[3-hydroxy-3-phenyl-5-[4-[(2-phenylacetyl)-prop-2-enylamino]piperidin-1-yl]pentyl]-2,2-dimethylpropanamide (PubChem CID 89231029) has the molecular formula C32H45N3O3 and a molecular weight of 519.73 g/mol. Its IUPAC name is N-[3-hydroxy-3-phenyl-5-[4-[(2-phenylacetyl)-prop-2-enylamino]piperidin-1-yl]pentyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-hydroxy-3-phenyl-5-[4-[(2-phenylacetyl)-prop-2-enylamino]piperidin-1-yl]pentyl]-2,2-dimethylpropanamide
PubChem CID89231029
Molecular FormulaC32H45N3O3
Molecular Weight519.73 g/mol
Exact Mass519.35
IUPAC NameN-[3-hydroxy-3-phenyl-5-[4-[(2-phenylacetyl)-prop-2-enylamino]piperidin-1-yl]pentyl]-2,2-dimethylpropanamide
SMILESC=CCN(C(=O)Cc1ccccc1)C1CCN(CCC(O)(CCNC(=O)C(C)(C)C)c2ccccc2)CC1
InChIInChI=1S/C32H45N3O3/c1-5-21-35(29(36)25-26-12-8-6-9-13-26)28-16-22-34(23-17-28)24-19-32(38,27-14-10-7-11-15-27)18-20-33-30(37)31(2,3)4/h5-15,28,38H,1,16-25H2,2-4H3,(H,33,37)
InChIKeyOZNSREYOPWORBC-UHFFFAOYSA-N
XLogP4.54
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.73
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 89231015
buta-1,3-diene;2-phenyl-N-piperidin-4-yl-N-prop-2-enylacetamide;propane
CID 142909540
2-(4-methoxyphenyl)-N-(1-methylpiperidin-4-yl)-N-prop-2-enylacetamide
CID 89167069
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 39984129
(4-iodophenyl)methyl N-[1-(6-iodo-3-methyl-3-phenylhexyl)piperidin-4-yl]-N-prop-2-enylcarbamate
CID 163730201
5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid
CID 22894051
N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenylacetamide
CID 50875243
2-[methyl-[2-methyl-4-[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-2-phenylbutanoyl]amino]acetic acid
CID 54519048
(4-nitrophenyl)methyl N-[1-[(E)-3-methyl-3-phenylhept-5-enyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 22894027
2-amino-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-phenylpropanamide;dihydrochloride
CID 120595447
2-phenylethyl N-(1-methylpiperidin-4-yl)-N-prop-2-enylcarbamate
CID 142021465
N-(1-hydroxypiperidin-4-yl)-N-prop-2-enylbenzamide
CID 143833867

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-3-phenyl-5-[4-[(2-phenylacetyl)-prop-2-enylamino]piperidin-1-yl]pentyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-hydroxy-3-phenyl-5-[4-[(2-phenylacetyl)-prop-2-enylamino]piperidin-1-yl]pentyl]-2,2-dimethylpropanamide (CID 89231029) is N-[3-hydroxy-3-phenyl-5-[4-[(2-phenylacetyl)-prop-2-enylamino]piperidin-1-yl]pentyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-hydroxy-3-phenyl-5-[4-[(2-phenylacetyl)-prop-2-enylamino]piperidin-1-yl]pentyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-hydroxy-3-phenyl-5-[4-[(2-phenylacetyl)-prop-2-enylamino]piperidin-1-yl]pentyl]-2,2-dimethylpropanamide is C=CCN(C(=O)Cc1ccccc1)C1CCN(CCC(O)(CCNC(=O)C(C)(C)C)c2ccccc2)CC1.
What is the InChIKey of N-[3-hydroxy-3-phenyl-5-[4-[(2-phenylacetyl)-prop-2-enylamino]piperidin-1-yl]pentyl]-2,2-dimethylpropanamide?
The InChIKey is OZNSREYOPWORBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O3/c1-5-21-35(29(36)25-26-12-8-6-9-13-26)28-16-22-34(23-17-28)24-19-32(38,27-14-10-7-11-15-27)18-20-33-30(37)31(2,3)4/h5-15,28,38H,1,16-25H2,2-4H3,(H,33,37).
What are the key properties of N-[3-hydroxy-3-phenyl-5-[4-[(2-phenylacetyl)-prop-2-enylamino]piperidin-1-yl]pentyl]-2,2-dimethylpropanamide?
N-[3-hydroxy-3-phenyl-5-[4-[(2-phenylacetyl)-prop-2-enylamino]piperidin-1-yl]pentyl]-2,2-dimethylpropanamide has a molecular weight of 519.73 g/mol, XLogP of 4.54, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-3-phenyl-5-[4-[(2-phenylacetyl)-prop-2-enylamino]piperidin-1-yl]pentyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 89231029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).