1-[2-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride

C18H25Cl3N2O — CID 67585285

IUPAC1-[2-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCCCC1(CN1CCCC1)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C18H24Cl2N2O.ClH/c1-14(23)22-11-3-2-8-18(22,13-21-9-4-5-10-21)15-6-7-16(19)17(20)12-15;/h6-7,12H,2-5,8-11,13H2,1H3;1H
InChIKeyVEMDDNUMSYEEIK-UHFFFAOYSA-N
MW391.77 g/mol
LogP4.74
Rot. Bonds3

About 1-[2-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride

1-[2-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 67585285) has the molecular formula C18H25Cl3N2O and a molecular weight of 391.77 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
PubChem CID67585285
Molecular FormulaC18H25Cl3N2O
Molecular Weight391.77 g/mol
Exact Mass390.10
IUPAC Name1-[2-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCCCC1(CN1CCCC1)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C18H24Cl2N2O.ClH/c1-14(23)22-11-3-2-8-18(22,13-21-9-4-5-10-21)15-6-7-16(19)17(20)12-15;/h6-7,12H,2-5,8-11,13H2,1H3;1H
InChIKeyVEMDDNUMSYEEIK-UHFFFAOYSA-N
XLogP4.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.77
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 137328762
CID 137328762
[3-(3,4-dichlorophenyl)-3-[(4-methyl-4-phenylpiperidin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 54113781
2-(azepan-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 43219228
ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate
CID 58954927
2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylpiperidine-1-carboxylic acid
CID 154137113
1-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)pentan-1-one
CID 11566487
2-(1-acetylpiperidin-4-yl)-N-[2-(3,4-dichlorophenyl)-2-hydroxycyclopentyl]acetamide
CID 170578653
1-[(2R)-1-[2-(3,4-dichlorophenyl)acetyl]-2-methylpiperidin-2-yl]piperidin-3-one;hydrochloride
CID 67691848
1-[1-(3,4-dichlorophenyl)cyclohexyl]ethanimine
CID 87537305
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83076119
(7aS)-7a-(3,4-dichlorophenyl)-2-ethyl-3,3a,4,5,6,7-hexahydro-1H-isoindole
CID 134561008

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride (CID 67585285) is 1-[2-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride is CC(=O)N1CCCCC1(CN1CCCC1)c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is VEMDDNUMSYEEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N2O.ClH/c1-14(23)22-11-3-2-8-18(22,13-21-9-4-5-10-21)15-6-7-16(19)17(20)12-15;/h6-7,12H,2-5,8-11,13H2,1H3;1H.
What are the key properties of 1-[2-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride?
1-[2-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 391.77 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 67585285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).