[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone

C18H32N4O — CID 86824416

IUPAC[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCCN(C)CC1CCN(C(=O)c2cc(CCC)[nH]n2)CC1
InChIInChI=1S/C18H32N4O/c1-4-6-10-21(3)14-15-8-11-22(12-9-15)18(23)17-13-16(7-5-2)19-20-17/h13,15H,4-12,14H2,1-3H3,(H,19,20)
InChIKeyCKELQLSGWMQAAZ-UHFFFAOYSA-N
MW320.48 g/mol
LogP2.95
Rot. Bonds8

About [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone

[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone (PubChem CID 86824416) has the molecular formula C18H32N4O and a molecular weight of 320.48 g/mol. Its IUPAC name is [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
PubChem CID86824416
Molecular FormulaC18H32N4O
Molecular Weight320.48 g/mol
Exact Mass320.26
IUPAC Name[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
SMILESCCCCN(C)CC1CCN(C(=O)c2cc(CCC)[nH]n2)CC1
InChIInChI=1S/C18H32N4O/c1-4-6-10-21(3)14-15-8-11-22(12-9-15)18(23)17-13-16(7-5-2)19-20-17/h13,15H,4-12,14H2,1-3H3,(H,19,20)
InChIKeyCKELQLSGWMQAAZ-UHFFFAOYSA-N
XLogP2.95
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone (CID 86824416) is [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone is CCCCN(C)CC1CCN(C(=O)c2cc(CCC)[nH]n2)CC1.
What is the InChIKey of [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
The InChIKey is CKELQLSGWMQAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O/c1-4-6-10-21(3)14-15-8-11-22(12-9-15)18(23)17-13-16(7-5-2)19-20-17/h13,15H,4-12,14H2,1-3H3,(H,19,20).
What are the key properties of [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone?
[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone has a molecular weight of 320.48 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-(5-propyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 86824416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).