2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone

C24H31ClN2O3 — CID 45267399

IUPAC2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1)N1CCCC(CO)C1
InChIInChI=1S/C24H31ClN2O3/c25-21-5-3-20(4-6-21)23-8-7-22(30-23)16-26-12-9-18(10-13-26)14-24(29)27-11-1-2-19(15-27)17-28/h3-8,18-19,28H,1-2,9-17H2
InChIKeyZAXPNQCHLXWUKI-UHFFFAOYSA-N
MW430.98 g/mol
LogP4.43
Rot. Bonds6

About 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone

2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 45267399) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID45267399
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC Name2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESO=C(CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1)N1CCCC(CO)C1
InChIInChI=1S/C24H31ClN2O3/c25-21-5-3-20(4-6-21)23-8-7-22(30-23)16-26-12-9-18(10-13-26)14-24(29)27-11-1-2-19(15-27)17-28/h3-8,18-19,28H,1-2,9-17H2
InChIKeyZAXPNQCHLXWUKI-UHFFFAOYSA-N
XLogP4.43
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone (CID 45267399) is 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone is O=C(CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1)N1CCCC(CO)C1.
What is the InChIKey of 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is ZAXPNQCHLXWUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c25-21-5-3-20(4-6-21)23-8-7-22(30-23)16-26-12-9-18(10-13-26)14-24(29)27-11-1-2-19(15-27)17-28/h3-8,18-19,28H,1-2,9-17H2.
What are the key properties of 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 430.98 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(4-chlorophenyl)furan-2-yl]methyl]piperidin-4-yl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 45267399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).