N-benzyl-2-[1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide

C33H36ClN3O2 — CID 110082053

IUPACN-benzyl-2-[1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2cccn2-c2ccccc2Cl)CC1
InChIInChI=1S/C33H36ClN3O2/c1-35(24-27-11-4-2-5-12-27)32(38)23-33(26-39-29-14-6-3-7-15-29)18-21-36(22-19-33)25-28-13-10-20-37(28)31-17-9-8-16-30(31)34/h2-17,20H,18-19,21-26H2,1H3
InChIKeyXCAXGOYXIOOSHK-UHFFFAOYSA-N
MW542.12 g/mol
LogP6.84
Rot. Bonds10

About N-benzyl-2-[1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide

N-benzyl-2-[1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide (PubChem CID 110082053) has the molecular formula C33H36ClN3O2 and a molecular weight of 542.12 g/mol. Its IUPAC name is N-benzyl-2-[1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide
PubChem CID110082053
Molecular FormulaC33H36ClN3O2
Molecular Weight542.12 g/mol
Exact Mass541.25
IUPAC NameN-benzyl-2-[1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2cccn2-c2ccccc2Cl)CC1
InChIInChI=1S/C33H36ClN3O2/c1-35(24-27-11-4-2-5-12-27)32(38)23-33(26-39-29-14-6-3-7-15-29)18-21-36(22-19-33)25-28-13-10-20-37(28)31-17-9-8-16-30(31)34/h2-17,20H,18-19,21-26H2,1H3
InChIKeyXCAXGOYXIOOSHK-UHFFFAOYSA-N
XLogP6.84
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.12
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-yl]acetamide
CID 110082031
N-benzyl-N-methyl-2-[4-(phenoxymethyl)-1-(3-phenylpropyl)piperidin-4-yl]acetamide
CID 110082027
N-benzyl-N-methyl-2-[1-[(1-methylimidazol-4-yl)methyl]-4-(phenoxymethyl)piperidin-4-yl]acetamide
CID 110082056
N-benzyl-2-[1-[(2-hydroxy-5-methylphenyl)methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide
CID 110082016
N-benzyl-2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propan-2-ylpyrrol-2-yl)methyl]piperidin-3-yl]-N-methylacetamide
CID 110082011
N-benzyl-2-[(3R)-1-(2,6-dichlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-N-methylacetamide
CID 124973613
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080501
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 110080496
2-[1-benzoyl-3-(phenoxymethyl)piperidin-3-yl]-N-benzyl-N-methylacetamide
CID 110081175
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-(trifluoromethyl)benzoyl]piperidin-4-yl]-N-methylacetamide
CID 110080490
N-benzyl-2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-cyclopentylpropanoyl)piperidin-4-yl]-N-methylacetamide
CID 110080471

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide (CID 110082053) is N-benzyl-2-[1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)CC1(COc2ccccc2)CCN(Cc2cccn2-c2ccccc2Cl)CC1.
What is the InChIKey of N-benzyl-2-[1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide?
The InChIKey is XCAXGOYXIOOSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O2/c1-35(24-27-11-4-2-5-12-27)32(38)23-33(26-39-29-14-6-3-7-15-29)18-21-36(22-19-33)25-28-13-10-20-37(28)31-17-9-8-16-30(31)34/h2-17,20H,18-19,21-26H2,1H3.
What are the key properties of N-benzyl-2-[1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide?
N-benzyl-2-[1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide has a molecular weight of 542.12 g/mol, XLogP of 6.84, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]-4-(phenoxymethyl)piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 110082053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).