2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]amino]-N-phenylacetamide;ethane

C33H40N4O — CID 90913583

IUPAC2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]amino]-N-phenylacetamide;ethane
SMILESCC.[C-]#[N+]c1cccc(-c2ccc(C3(NCC(=O)Nc4ccccc4)CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C31H34N4O.C2H6/c1-32-28-11-7-8-25(22-28)24-14-16-26(17-15-24)31(18-20-35(21-19-31)29-12-5-6-13-29)33-23-30(36)34-27-9-3-2-4-10-27;1-2/h2-4,7-11,14-17,22,29,33H,5-6,12-13,18-21,23H2,(H,34,36);1-2H3
InChIKeyAXKFLHXEUIAUEK-UHFFFAOYSA-N
MW508.71 g/mol
LogP7.39
Rot. Bonds7

About 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]amino]-N-phenylacetamide;ethane

2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]amino]-N-phenylacetamide;ethane (PubChem CID 90913583) has the molecular formula C33H40N4O and a molecular weight of 508.71 g/mol. Its IUPAC name is 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]amino]-N-phenylacetamide;ethane.

Molecular Properties

Compound Name2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]amino]-N-phenylacetamide;ethane
PubChem CID90913583
Molecular FormulaC33H40N4O
Molecular Weight508.71 g/mol
Exact Mass508.32
IUPAC Name2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]amino]-N-phenylacetamide;ethane
SMILESCC.[C-]#[N+]c1cccc(-c2ccc(C3(NCC(=O)Nc4ccccc4)CCN(C4CCCC4)CC3)cc2)c1
InChIInChI=1S/C31H34N4O.C2H6/c1-32-28-11-7-8-25(22-28)24-14-16-26(17-15-24)31(18-20-35(21-19-31)29-12-5-6-13-29)33-23-30(36)34-27-9-3-2-4-10-27;1-2/h2-4,7-11,14-17,22,29,33H,5-6,12-13,18-21,23H2,(H,34,36);1-2H3
InChIKeyAXKFLHXEUIAUEK-UHFFFAOYSA-N
XLogP7.39
TPSA48.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[4-(3-acetylphenyl)phenyl]-1-cyclopentylpiperidin-4-yl]amino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 10311847
N-(3-chloro-4-fluorophenyl)-2-[[1-cyclopentyl-4-[4-(3-methoxyphenyl)phenyl]piperidin-4-yl]amino]acetamide
CID 10218194
tert-butyl 4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-4-[4-(3-isocyanophenyl)phenyl]piperidine-1-carboxylate
CID 20609031
3-(4-cyclopentylpiperazin-1-yl)-N-phenylpropanamide
CID 86928095
1-cyclopropyl-4-(4-phenylphenyl)piperidin-4-ol
CID 10493965
2-cyclohexyl-N-(3-phenylphenyl)acetamide
CID 53348155
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-[(1-phenylcyclobutyl)amino]acetamide
CID 17392586
2-[[4-[4-(3-cyanophenyl)phenyl]-1-hexan-3-ylpiperidin-4-yl]amino]-N-(3,5-difluorophenyl)acetamide
CID 142248033
2-(3-hydroxy-3-methylpiperidin-1-yl)-N-phenylacetamide
CID 115873944
4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18403295
2-[6-(3-cyanophenyl)-1'-cyclobutylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]-N-(3,5-dimethylphenyl)acetamide
CID 142847086
2-(2-cyclopentylethylamino)-N-(3-methylphenyl)acetamide
CID 54932599

Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]amino]-N-phenylacetamide;ethane?
The IUPAC name of 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]amino]-N-phenylacetamide;ethane (CID 90913583) is 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]amino]-N-phenylacetamide;ethane.
What is the SMILES notation for 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]amino]-N-phenylacetamide;ethane?
The canonical SMILES for 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]amino]-N-phenylacetamide;ethane is CC.[C-]#[N+]c1cccc(-c2ccc(C3(NCC(=O)Nc4ccccc4)CCN(C4CCCC4)CC3)cc2)c1.
What is the InChIKey of 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]amino]-N-phenylacetamide;ethane?
The InChIKey is AXKFLHXEUIAUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O.C2H6/c1-32-28-11-7-8-25(22-28)24-14-16-26(17-15-24)31(18-20-35(21-19-31)29-12-5-6-13-29)33-23-30(36)34-27-9-3-2-4-10-27;1-2/h2-4,7-11,14-17,22,29,33H,5-6,12-13,18-21,23H2,(H,34,36);1-2H3.
What are the key properties of 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]amino]-N-phenylacetamide;ethane?
2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]amino]-N-phenylacetamide;ethane has a molecular weight of 508.71 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclopentyl-4-[4-(3-isocyanophenyl)phenyl]piperidin-4-yl]amino]-N-phenylacetamide;ethane is sourced from PubChem (CID 90913583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).