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

C18H25Cl3N2O — CID 11315337

IUPAC2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCC1
InChIInChI=1S/C18H24Cl2N2O.ClH/c19-16-7-6-14(11-17(16)20)12-18(23)22-10-2-1-5-15(22)13-21-8-3-4-9-21;/h6-7,11,15H,1-5,8-10,12-13H2;1H
InChIKeyNGVLSOWJSUUYDE-UHFFFAOYSA-N
MW391.77 g/mol
LogP4.43
Rot. Bonds4

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

2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride (PubChem CID 11315337) has the molecular formula C18H25Cl3N2O and a molecular weight of 391.77 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
PubChem CID11315337
Molecular FormulaC18H25Cl3N2O
Molecular Weight391.77 g/mol
Exact Mass390.10
IUPAC Name2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCC1
InChIInChI=1S/C18H24Cl2N2O.ClH/c19-16-7-6-14(11-17(16)20)12-18(23)22-10-2-1-5-15(22)13-21-8-3-4-9-21;/h6-7,11,15H,1-5,8-10,12-13H2;1H
InChIKeyNGVLSOWJSUUYDE-UHFFFAOYSA-N
XLogP4.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.77
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
2-(3,4-dichlorophenyl)-1-[2-[(3-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 67902834
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
CID 119468471
(Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one
CID 70383296
2-(3,4-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636502
(Z)-but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 70383480
2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 67916658
(2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 67916906
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161
1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride
CID 67916678
2-(3,4-dichlorophenyl)-1-[(2R)-2-(pyrrolidin-1-ium-1-ylmethyl)piperidin-1-yl]ethanone
CID 86306254
methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride
CID 161201600

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride (CID 11315337) is 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride is Cl.O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is NGVLSOWJSUUYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N2O.ClH/c19-16-7-6-14(11-17(16)20)12-18(23)22-10-2-1-5-15(22)13-21-8-3-4-9-21;/h6-7,11,15H,1-5,8-10,12-13H2;1H.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride?
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 391.77 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 11315337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).