2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone

C27H36N2O4 — CID 134554332

IUPAC2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone
SMILESCOc1ccc(CCN2CCN(C(=O)C(O)(c3ccccc3)C3CCCC3)CC2)cc1OC
InChIInChI=1S/C27H36N2O4/c1-32-24-13-12-21(20-25(24)33-2)14-15-28-16-18-29(19-17-28)26(30)27(31,23-10-6-7-11-23)22-8-4-3-5-9-22/h3-5,8-9,12-13,20,23,31H,6-7,10-11,14-19H2,1-2H3
InChIKeyVPPDRDPMUQDANF-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.47
Rot. Bonds8

About 2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone

2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone (PubChem CID 134554332) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone
PubChem CID134554332
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone
SMILESCOc1ccc(CCN2CCN(C(=O)C(O)(c3ccccc3)C3CCCC3)CC2)cc1OC
InChIInChI=1S/C27H36N2O4/c1-32-24-13-12-21(20-25(24)33-2)14-15-28-16-18-29(19-17-28)26(30)27(31,23-10-6-7-11-23)22-8-4-3-5-9-22/h3-5,8-9,12-13,20,23,31H,6-7,10-11,14-19H2,1-2H3
InChIKeyVPPDRDPMUQDANF-UHFFFAOYSA-N
XLogP3.47
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopentyl-N-[3-[(3,4-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-2-hydroxy-2-phenylacetamide
CID 68905575
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride
CID 3077580
4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 113074544
N-[(3,4-dimethoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 38198135
[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 113074511
methyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate
CID 67243984
4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 67243344
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
[1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
CID 25103617
[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 113074518
4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
CID 67242446
4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[(3,4-difluorophenyl)methyl]piperazine-1-carboximidamide
CID 25221075

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of 2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone (CID 134554332) is 2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for 2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone is COc1ccc(CCN2CCN(C(=O)C(O)(c3ccccc3)C3CCCC3)CC2)cc1OC.
What is the InChIKey of 2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is VPPDRDPMUQDANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-32-24-13-12-21(20-25(24)33-2)14-15-28-16-18-29(19-17-28)26(30)27(31,23-10-6-7-11-23)22-8-4-3-5-9-22/h3-5,8-9,12-13,20,23,31H,6-7,10-11,14-19H2,1-2H3.
What are the key properties of 2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone?
2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 452.60 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 134554332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).