2-(4-chlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

C18H25ClN2O — CID 14810963

IUPAC2-(4-chlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCCCC1CN1CCCC1
InChIInChI=1S/C18H25ClN2O/c19-16-8-6-15(7-9-16)13-18(22)21-12-2-1-5-17(21)14-20-10-3-4-11-20/h6-9,17H,1-5,10-14H2
InChIKeyWHXQHLJEASVPJJ-UHFFFAOYSA-N
MW320.86 g/mol
LogP3.36
Rot. Bonds4

About 2-(4-chlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

2-(4-chlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 14810963) has the molecular formula C18H25ClN2O and a molecular weight of 320.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID14810963
Molecular FormulaC18H25ClN2O
Molecular Weight320.86 g/mol
Exact Mass320.17
IUPAC Name2-(4-chlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCCCC1CN1CCCC1
InChIInChI=1S/C18H25ClN2O/c19-16-8-6-15(7-9-16)13-18(22)21-12-2-1-5-17(21)14-20-10-3-4-11-20/h6-9,17H,1-5,10-14H2
InChIKeyWHXQHLJEASVPJJ-UHFFFAOYSA-N
XLogP3.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.86
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (CID 14810963) is 2-(4-chlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is O=C(Cc1ccc(Cl)cc1)N1CCCCC1CN1CCCC1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is WHXQHLJEASVPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O/c19-16-8-6-15(7-9-16)13-18(22)21-12-2-1-5-17(21)14-20-10-3-4-11-20/h6-9,17H,1-5,10-14H2.
What are the key properties of 2-(4-chlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 320.86 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 14810963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).