1-[3-[1-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride

C35H43Cl3N2O2 — CID 67634629

IUPAC1-[3-[1-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
SMILESCCC(N1CCC(Cc2ccccc2)CC1)C1(c2ccc(Cl)c(Cl)c2)CCCN(C(=O)Cc2cccc(OC)c2)C1.Cl
InChIInChI=1S/C35H42Cl2N2O2.ClH/c1-3-33(38-19-15-27(16-20-38)21-26-9-5-4-6-10-26)35(29-13-14-31(36)32(37)24-29)17-8-18-39(25-35)34(40)23-28-11-7-12-30(22-28)41-2;/h4-7,9-14,22,24,27,33H,3,8,15-21,23,25H2,1-2H3;1H
InChIKeyDXLMPRVYVLRQHM-UHFFFAOYSA-N
MW630.10 g/mol
LogP8.26
Rot. Bonds9

About 1-[3-[1-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride

1-[3-[1-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride (PubChem CID 67634629) has the molecular formula C35H43Cl3N2O2 and a molecular weight of 630.10 g/mol. Its IUPAC name is 1-[3-[1-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-[1-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
PubChem CID67634629
Molecular FormulaC35H43Cl3N2O2
Molecular Weight630.10 g/mol
Exact Mass628.24
IUPAC Name1-[3-[1-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
SMILESCCC(N1CCC(Cc2ccccc2)CC1)C1(c2ccc(Cl)c(Cl)c2)CCCN(C(=O)Cc2cccc(OC)c2)C1.Cl
InChIInChI=1S/C35H42Cl2N2O2.ClH/c1-3-33(38-19-15-27(16-20-38)21-26-9-5-4-6-10-26)35(29-13-14-31(36)32(37)24-29)17-8-18-39(25-35)34(40)23-28-11-7-12-30(22-28)41-2;/h4-7,9-14,22,24,27,33H,3,8,15-21,23,25H2,1-2H3;1H
InChIKeyDXLMPRVYVLRQHM-UHFFFAOYSA-N
XLogP8.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.10
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-[1-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
1-[3-(3,4-dichlorophenyl)-1-[2-(3-propan-2-yloxyphenyl)acetyl]piperidin-3-yl]ethyl benzenesulfonate
CID 19705339
1-[3-[2-(4-benzylpyridin-1-ium-1-yl)ethyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone chloride
CID 15292460
1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 54025867
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 119464795
1-[3-(3,4-dichlorophenyl)-3-(1,3-dioxolan-2-ylmethyl)piperidin-1-yl]-2-phenylethanone
CID 54030084
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 120727726
3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124688981
1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 106839428
(3R)-1-[2-(3-methoxyphenyl)acetyl]-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92599273
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 62371471
8-[2-(3-methoxyphenyl)acetyl]-1-methyl-1,8-diazaspiro[5.5]undecan-2-one
CID 131662405

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride?
The IUPAC name of 1-[3-[1-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride (CID 67634629) is 1-[3-[1-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-[1-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[3-[1-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride is CCC(N1CCC(Cc2ccccc2)CC1)C1(c2ccc(Cl)c(Cl)c2)CCCN(C(=O)Cc2cccc(OC)c2)C1.Cl.
What is the InChIKey of 1-[3-[1-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride?
The InChIKey is DXLMPRVYVLRQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42Cl2N2O2.ClH/c1-3-33(38-19-15-27(16-20-38)21-26-9-5-4-6-10-26)35(29-13-14-31(36)32(37)24-29)17-8-18-39(25-35)34(40)23-28-11-7-12-30(22-28)41-2;/h4-7,9-14,22,24,27,33H,3,8,15-21,23,25H2,1-2H3;1H.
What are the key properties of 1-[3-[1-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride?
1-[3-[1-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride has a molecular weight of 630.10 g/mol, XLogP of 8.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride is sourced from PubChem (CID 67634629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).