3-ethoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one

C18H31N5O2 — CID 70704939

IUPAC3-ethoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCC(c2nnc(CN3CCCC3)n2C)C1
InChIInChI=1S/C18H31N5O2/c1-3-25-12-8-17(24)23-11-6-7-15(13-23)18-20-19-16(21(18)2)14-22-9-4-5-10-22/h15H,3-14H2,1-2H3
InChIKeyQMHXBMRNQFMMTL-UHFFFAOYSA-N
MW349.48 g/mol
LogP1.54
Rot. Bonds7

About 3-ethoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one

3-ethoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 70704939) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-ethoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID70704939
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name3-ethoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCC(c2nnc(CN3CCCC3)n2C)C1
InChIInChI=1S/C18H31N5O2/c1-3-25-12-8-17(24)23-11-6-7-15(13-23)18-20-19-16(21(18)2)14-22-9-4-5-10-22/h15H,3-14H2,1-2H3
InChIKeyQMHXBMRNQFMMTL-UHFFFAOYSA-N
XLogP1.54
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-ethoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (CID 70704939) is 3-ethoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-ethoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-ethoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is CCOCCC(=O)N1CCCC(c2nnc(CN3CCCC3)n2C)C1.
What is the InChIKey of 3-ethoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is QMHXBMRNQFMMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-3-25-12-8-17(24)23-11-6-7-15(13-23)18-20-19-16(21(18)2)14-22-9-4-5-10-22/h15H,3-14H2,1-2H3.
What are the key properties of 3-ethoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
3-ethoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 349.48 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70704939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).