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

C18H25Cl2N2O+ — CID 86306254

IUPAC2-(3,4-dichlorophenyl)-1-[(2R)-2-(pyrrolidin-1-ium-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@@H]1C[NH+]1CCCC1
InChIInChI=1S/C18H24Cl2N2O/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/p+1/t15-/m1/s1
InChIKeyGHCCBWMZKJQGLS-OAHLLOKOSA-O
MW356.32 g/mol
LogP2.60
Rot. Bonds4

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

2-(3,4-dichlorophenyl)-1-[(2R)-2-(pyrrolidin-1-ium-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 86306254) has the molecular formula C18H25Cl2N2O+ and a molecular weight of 356.32 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[(2R)-2-(pyrrolidin-1-ium-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[(2R)-2-(pyrrolidin-1-ium-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID86306254
Molecular FormulaC18H25Cl2N2O+
Molecular Weight356.32 g/mol
Exact Mass355.13
IUPAC Name2-(3,4-dichlorophenyl)-1-[(2R)-2-(pyrrolidin-1-ium-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@@H]1C[NH+]1CCCC1
InChIInChI=1S/C18H24Cl2N2O/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/p+1/t15-/m1/s1
InChIKeyGHCCBWMZKJQGLS-OAHLLOKOSA-O
XLogP2.60
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3,4-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636502
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
CID 119468471
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
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
(Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one
CID 70383296
(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-pyrrolidin-1-ylethanone
CID 10422618
2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 67916658
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303
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-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[(2R)-2-(pyrrolidin-1-ium-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[(2R)-2-(pyrrolidin-1-ium-1-ylmethyl)piperidin-1-yl]ethanone (CID 86306254) is 2-(3,4-dichlorophenyl)-1-[(2R)-2-(pyrrolidin-1-ium-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[(2R)-2-(pyrrolidin-1-ium-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[(2R)-2-(pyrrolidin-1-ium-1-ylmethyl)piperidin-1-yl]ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@@H]1C[NH+]1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[(2R)-2-(pyrrolidin-1-ium-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is GHCCBWMZKJQGLS-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H24Cl2N2O/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/p+1/t15-/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[(2R)-2-(pyrrolidin-1-ium-1-ylmethyl)piperidin-1-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[(2R)-2-(pyrrolidin-1-ium-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 356.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[(2R)-2-(pyrrolidin-1-ium-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 86306254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).