3-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one

C18H33N5O — CID 86301534

IUPAC3-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one
SMILESCNCCN(C)Cc1cn[nH]c1C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C18H33N5O/c1-14(2)11-17(24)23-8-5-15(6-9-23)18-16(12-20-21-18)13-22(4)10-7-19-3/h12,14-15,19H,5-11,13H2,1-4H3,(H,20,21)
InChIKeyNNHIPYSZSZDDAZ-UHFFFAOYSA-N
MW335.50 g/mol
LogP1.81
Rot. Bonds8

About 3-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one

3-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one (PubChem CID 86301534) has the molecular formula C18H33N5O and a molecular weight of 335.50 g/mol. Its IUPAC name is 3-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one
PubChem CID86301534
Molecular FormulaC18H33N5O
Molecular Weight335.50 g/mol
Exact Mass335.27
IUPAC Name3-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one
SMILESCNCCN(C)Cc1cn[nH]c1C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C18H33N5O/c1-14(2)11-17(24)23-8-5-15(6-9-23)18-16(12-20-21-18)13-22(4)10-7-19-3/h12,14-15,19H,5-11,13H2,1-4H3,(H,20,21)
InChIKeyNNHIPYSZSZDDAZ-UHFFFAOYSA-N
XLogP1.81
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one (CID 86301534) is 3-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one is CNCCN(C)Cc1cn[nH]c1C1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of 3-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one?
The InChIKey is NNHIPYSZSZDDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O/c1-14(2)11-17(24)23-8-5-15(6-9-23)18-16(12-20-21-18)13-22(4)10-7-19-3/h12,14-15,19H,5-11,13H2,1-4H3,(H,20,21).
What are the key properties of 3-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one?
3-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one has a molecular weight of 335.50 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 86301534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).