N-[[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]methyl]-3-cyclopentyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide

C32H41ClN2O3 — CID 42705608

IUPACN-[[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]methyl]-3-cyclopentyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide
SMILESC/C(=C\c1ccccc1)CN(CC1CCN(C(=O)COc2ccc(Cl)cc2)CC1)C(=O)CCC1CCCC1
InChIInChI=1S/C32H41ClN2O3/c1-25(21-27-9-3-2-4-10-27)22-35(31(36)16-11-26-7-5-6-8-26)23-28-17-19-34(20-18-28)32(37)24-38-30-14-12-29(33)13-15-30/h2-4,9-10,12-15,21,26,28H,5-8,11,16-20,22-24H2,1H3/b25-21+
InChIKeyKQCNBKMZUAAQJS-NJNXFGOHSA-N
MW537.14 g/mol
LogP6.86
Rot. Bonds11

About N-[[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]methyl]-3-cyclopentyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide

N-[[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]methyl]-3-cyclopentyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide (PubChem CID 42705608) has the molecular formula C32H41ClN2O3 and a molecular weight of 537.14 g/mol. Its IUPAC name is N-[[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]methyl]-3-cyclopentyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide.

Molecular Properties

Compound NameN-[[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]methyl]-3-cyclopentyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide
PubChem CID42705608
Molecular FormulaC32H41ClN2O3
Molecular Weight537.14 g/mol
Exact Mass536.28
IUPAC NameN-[[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]methyl]-3-cyclopentyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide
SMILESC/C(=C\c1ccccc1)CN(CC1CCN(C(=O)COc2ccc(Cl)cc2)CC1)C(=O)CCC1CCCC1
InChIInChI=1S/C32H41ClN2O3/c1-25(21-27-9-3-2-4-10-27)22-35(31(36)16-11-26-7-5-6-8-26)23-28-17-19-34(20-18-28)32(37)24-38-30-14-12-29(33)13-15-30/h2-4,9-10,12-15,21,26,28H,5-8,11,16-20,22-24H2,1H3/b25-21+
InChIKeyKQCNBKMZUAAQJS-NJNXFGOHSA-N
XLogP6.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.14
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopentyl-N-(4-methoxyphenyl)-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide
CID 42697749
1-(4-chlorophenoxy)-4-cyclopentylbutan-2-one
CID 114192959
3-[1-[2-(4-methoxyphenoxy)acetyl]piperidin-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 42160228
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]-2-phenoxyethanone
CID 110638734
2-(4-chlorophenoxy)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 91776713
1-[4-(azepan-1-ium-1-yl)piperidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 7203954
1-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-phenoxyethanone
CID 110394316
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547297
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 62062854
2-(4-chlorophenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868491
2-(4-chlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63263451
2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid
CID 2881105

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]methyl]-3-cyclopentyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide?
The IUPAC name of N-[[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]methyl]-3-cyclopentyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide (CID 42705608) is N-[[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]methyl]-3-cyclopentyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide.
What is the SMILES notation for N-[[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]methyl]-3-cyclopentyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide?
The canonical SMILES for N-[[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]methyl]-3-cyclopentyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide is C/C(=C\c1ccccc1)CN(CC1CCN(C(=O)COc2ccc(Cl)cc2)CC1)C(=O)CCC1CCCC1.
What is the InChIKey of N-[[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]methyl]-3-cyclopentyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide?
The InChIKey is KQCNBKMZUAAQJS-NJNXFGOHSA-N. The full InChI is InChI=1S/C32H41ClN2O3/c1-25(21-27-9-3-2-4-10-27)22-35(31(36)16-11-26-7-5-6-8-26)23-28-17-19-34(20-18-28)32(37)24-38-30-14-12-29(33)13-15-30/h2-4,9-10,12-15,21,26,28H,5-8,11,16-20,22-24H2,1H3/b25-21+.
What are the key properties of N-[[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]methyl]-3-cyclopentyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide?
N-[[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]methyl]-3-cyclopentyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide has a molecular weight of 537.14 g/mol, XLogP of 6.86, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]methyl]-3-cyclopentyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]propanamide is sourced from PubChem (CID 42705608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).