N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide

C31H41ClN2O3 — CID 110080471

IUPACN-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide
SMILESCc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCN(C(=O)CCC3CCCC3)CC2)ccc1Cl
InChIInChI=1S/C31H41ClN2O3/c1-24-20-27(13-14-28(24)32)37-23-31(21-30(36)33(2)22-26-10-4-3-5-11-26)16-18-34(19-17-31)29(35)15-12-25-8-6-7-9-25/h3-5,10-11,13-14,20,25H,6-9,12,15-19,21-23H2,1-2H3
InChIKeyJEWZFVGIVJWYBB-UHFFFAOYSA-N
MW525.13 g/mol
LogP6.66
Rot. Bonds10

About N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide

N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide (PubChem CID 110080471) has the molecular formula C31H41ClN2O3 and a molecular weight of 525.13 g/mol. Its IUPAC name is N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide
PubChem CID110080471
Molecular FormulaC31H41ClN2O3
Molecular Weight525.13 g/mol
Exact Mass524.28
IUPAC NameN-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide
SMILESCc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCN(C(=O)CCC3CCCC3)CC2)ccc1Cl
InChIInChI=1S/C31H41ClN2O3/c1-24-20-27(13-14-28(24)32)37-23-31(21-30(36)33(2)22-26-10-4-3-5-11-26)16-18-34(19-17-31)29(35)15-12-25-8-6-7-9-25/h3-5,10-11,13-14,20,25H,6-9,12,15-19,21-23H2,1-2H3
InChIKeyJEWZFVGIVJWYBB-UHFFFAOYSA-N
XLogP6.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.13
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylacetamide
CID 110080490
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-N-methylacetamide
CID 110080483
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]-N-methylacetamide
CID 110080477
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080496
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080501
N-benzyl-2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(1H-pyrrol-2-ylmethyl)piperidin-3-yl]-N-methylacetamide
CID 124974731
N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylacetamide
CID 110082003
N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide
CID 110082011
1-[2-[(4-chloro-3-methylphenoxy)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)morpholin-4-yl]-3-cyclopentylpropan-1-one
CID 132768348
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-dichlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080574
N-benzyl-2-[(3R)-1-(2,6-dichlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124973613
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[1-(2-fluorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080576

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide (CID 110080471) is N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide is Cc1cc(OCC2(CC(=O)N(C)Cc3ccccc3)CCN(C(=O)CCC3CCCC3)CC2)ccc1Cl.
What is the InChIKey of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide?
The InChIKey is JEWZFVGIVJWYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN2O3/c1-24-20-27(13-14-28(24)32)37-23-31(21-30(36)33(2)22-26-10-4-3-5-11-26)16-18-34(19-17-31)29(35)15-12-25-8-6-7-9-25/h3-5,10-11,13-14,20,25H,6-9,12,15-19,21-23H2,1-2H3.
What are the key properties of N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide?
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide has a molecular weight of 525.13 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 110080471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).