2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C29H40ClN3O4 — CID 110082068

IUPAC2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(CN2CCCC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)cc1CO
InChIInChI=1S/C29H40ClN3O4/c1-22-15-25(6-7-26(22)30)37-21-29(17-28(35)33-13-11-31(2)12-14-33)9-4-10-32(20-29)18-23-5-8-27(36-3)24(16-23)19-34/h5-8,15-16,34H,4,9-14,17-21H2,1-3H3
InChIKeyOSZAEKBZPSCFPI-UHFFFAOYSA-N
MW530.11 g/mol
LogP3.97
Rot. Bonds9

About 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110082068) has the molecular formula C29H40ClN3O4 and a molecular weight of 530.11 g/mol. Its IUPAC name is 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110082068
Molecular FormulaC29H40ClN3O4
Molecular Weight530.11 g/mol
Exact Mass529.27
IUPAC Name2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccc(CN2CCCC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)cc1CO
InChIInChI=1S/C29H40ClN3O4/c1-22-15-25(6-7-26(22)30)37-21-29(17-28(35)33-13-11-31(2)12-14-33)9-4-10-32(20-29)18-23-5-8-27(36-3)24(16-23)19-34/h5-8,15-16,34H,4,9-14,17-21H2,1-3H3
InChIKeyOSZAEKBZPSCFPI-UHFFFAOYSA-N
XLogP3.97
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.11
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082075
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082071
2-[1-[(1-butyl-3-methylpyrazol-4-yl)methyl]-3-[(4-chloro-3-methylphenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082094
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110082141
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124999849
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124999778
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[(1-propylindol-3-yl)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110082137
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125004167
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[[1-(2-chlorophenyl)pyrrol-2-yl]methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124961913
1-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]hexan-1-one
CID 125017401
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081641
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080830

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110082068) is 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is COc1ccc(CN2CCCC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)cc1CO.
What is the InChIKey of 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is OSZAEKBZPSCFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O4/c1-22-15-25(6-7-26(22)30)37-21-29(17-28(35)33-13-11-31(2)12-14-33)9-4-10-32(20-29)18-23-5-8-27(36-3)24(16-23)19-34/h5-8,15-16,34H,4,9-14,17-21H2,1-3H3.
What are the key properties of 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 530.11 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-[[3-(hydroxymethyl)-4-methoxyphenyl]methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110082068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).