2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone

C27H40ClN3O3 — CID 125006887

IUPAC2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCN(CC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1)C1CCCC1
InChIInChI=1S/C27H40ClN3O3/c1-29(23-10-3-4-11-23)19-26(33)31-16-8-13-27(20-31,18-25(32)30-14-5-2-6-15-30)21-34-24-12-7-9-22(28)17-24/h7,9,12,17,23H,2-6,8,10-11,13-16,18-21H2,1H3/t27-/m1/s1
InChIKeyUJLUBVGLPMZMCN-HHHXNRCGSA-N
MW490.09 g/mol
LogP4.60
Rot. Bonds8

About 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone

2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 125006887) has the molecular formula C27H40ClN3O3 and a molecular weight of 490.09 g/mol. Its IUPAC name is 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID125006887
Molecular FormulaC27H40ClN3O3
Molecular Weight490.09 g/mol
Exact Mass489.28
IUPAC Name2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCN(CC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1)C1CCCC1
InChIInChI=1S/C27H40ClN3O3/c1-29(23-10-3-4-11-23)19-26(33)31-16-8-13-27(20-31,18-25(32)30-14-5-2-6-15-30)21-34-24-12-7-9-22(28)17-24/h7,9,12,17,23H,2-6,8,10-11,13-16,18-21H2,1H3/t27-/m1/s1
InChIKeyUJLUBVGLPMZMCN-HHHXNRCGSA-N
XLogP4.60
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.09
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124959548
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone
CID 125019912
2-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-3-[(3-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124997157
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125016775
tert-butyl N-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 124998750
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124990759
2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079016
1-[(3R)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxypropan-1-one
CID 124974163
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124991164
1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 124943915
N-[2-[3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 110078047
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124981066

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone (CID 125006887) is 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone is CN(CC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1)C1CCCC1.
What is the InChIKey of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is UJLUBVGLPMZMCN-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H40ClN3O3/c1-29(23-10-3-4-11-23)19-26(33)31-16-8-13-27(20-31,18-25(32)30-14-5-2-6-15-30)21-34-24-12-7-9-22(28)17-24/h7,9,12,17,23H,2-6,8,10-11,13-16,18-21H2,1H3/t27-/m1/s1.
What are the key properties of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 490.09 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 125006887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).