[5-[butyl(methyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone

C20H34N4O — CID 45164216

IUPAC[5-[butyl(methyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESCCCCN(C)C1CCc2c(c(C(=O)N3CCCCC3)nn2CC)C1
InChIInChI=1S/C20H34N4O/c1-4-6-12-22(3)16-10-11-18-17(15-16)19(21-24(18)5-2)20(25)23-13-8-7-9-14-23/h16H,4-15H2,1-3H3
InChIKeyWGQIUGNOKJEGIZ-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.12
Rot. Bonds6

About [5-[butyl(methyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone

[5-[butyl(methyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 45164216) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is [5-[butyl(methyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[butyl(methyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
PubChem CID45164216
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name[5-[butyl(methyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESCCCCN(C)C1CCc2c(c(C(=O)N3CCCCC3)nn2CC)C1
InChIInChI=1S/C20H34N4O/c1-4-6-12-22(3)16-10-11-18-17(15-16)19(21-24(18)5-2)20(25)23-13-8-7-9-14-23/h16H,4-15H2,1-3H3
InChIKeyWGQIUGNOKJEGIZ-UHFFFAOYSA-N
XLogP3.12
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[butyl(methyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-[butyl(methyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (CID 45164216) is [5-[butyl(methyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-[butyl(methyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-[butyl(methyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is CCCCN(C)C1CCc2c(c(C(=O)N3CCCCC3)nn2CC)C1.
What is the InChIKey of [5-[butyl(methyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is WGQIUGNOKJEGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-4-6-12-22(3)16-10-11-18-17(15-16)19(21-24(18)5-2)20(25)23-13-8-7-9-14-23/h16H,4-15H2,1-3H3.
What are the key properties of [5-[butyl(methyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
[5-[butyl(methyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 346.52 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[butyl(methyl)amino]-1-ethyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 45164216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).