[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone

C20H31N3O2 — CID 72856045

IUPAC[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
SMILESCCC1(CO)CCCN(C(=O)c2ccc(N3CCN(C)CC3)cc2)C1
InChIInChI=1S/C20H31N3O2/c1-3-20(16-24)9-4-10-23(15-20)19(25)17-5-7-18(8-6-17)22-13-11-21(2)12-14-22/h5-8,24H,3-4,9-16H2,1-2H3
InChIKeyXIJKFNZFKTWJOM-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.06
Rot. Bonds4

About [3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone

[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone (PubChem CID 72856045) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is [3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
PubChem CID72856045
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
SMILESCCC1(CO)CCCN(C(=O)c2ccc(N3CCN(C)CC3)cc2)C1
InChIInChI=1S/C20H31N3O2/c1-3-20(16-24)9-4-10-23(15-20)19(25)17-5-7-18(8-6-17)22-13-11-21(2)12-14-22/h5-8,24H,3-4,9-16H2,1-2H3
InChIKeyXIJKFNZFKTWJOM-UHFFFAOYSA-N
XLogP2.06
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
The IUPAC name of [3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone (CID 72856045) is [3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone.
What is the SMILES notation for [3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
The canonical SMILES for [3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone is CCC1(CO)CCCN(C(=O)c2ccc(N3CCN(C)CC3)cc2)C1.
What is the InChIKey of [3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
The InChIKey is XIJKFNZFKTWJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-3-20(16-24)9-4-10-23(15-20)19(25)17-5-7-18(8-6-17)22-13-11-21(2)12-14-22/h5-8,24H,3-4,9-16H2,1-2H3.
What are the key properties of [3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone?
[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone has a molecular weight of 345.49 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone is sourced from PubChem (CID 72856045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).