1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one

C18H31N5O — CID 46957327

IUPAC1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C)(C(=O)N1CCCCC1CN1CCCCCC1)n1cncn1
InChIInChI=1S/C18H31N5O/c1-18(2,23-15-19-14-20-23)17(24)22-12-8-5-9-16(22)13-21-10-6-3-4-7-11-21/h14-16H,3-13H2,1-2H3
InChIKeyIKDJGVOQDNHLCV-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.27
Rot. Bonds4

About 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one

1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 46957327) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID46957327
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C)(C(=O)N1CCCCC1CN1CCCCCC1)n1cncn1
InChIInChI=1S/C18H31N5O/c1-18(2,23-15-19-14-20-23)17(24)22-12-8-5-9-16(22)13-21-10-6-3-4-7-11-21/h14-16H,3-13H2,1-2H3
InChIKeyIKDJGVOQDNHLCV-UHFFFAOYSA-N
XLogP2.27
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one (CID 46957327) is 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one is CC(C)(C(=O)N1CCCCC1CN1CCCCCC1)n1cncn1.
What is the InChIKey of 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is IKDJGVOQDNHLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-18(2,23-15-19-14-20-23)17(24)22-12-8-5-9-16(22)13-21-10-6-3-4-7-11-21/h14-16H,3-13H2,1-2H3.
What are the key properties of 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one?
1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 333.48 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-methyl-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 46957327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).