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

C15H27N5O — CID 50984321

IUPAC2-methyl-1-[4-[[1-(1,2,4-triazol-1-yl)propan-2-ylamino]methyl]piperidin-1-yl]propan-1-one
SMILESCC(Cn1cncn1)NCC1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C15H27N5O/c1-12(2)15(21)19-6-4-14(5-7-19)8-17-13(3)9-20-11-16-10-18-20/h10-14,17H,4-9H2,1-3H3
InChIKeyJTSRCTYEBGSSPH-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.15
Rot. Bonds6

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

2-methyl-1-[4-[[1-(1,2,4-triazol-1-yl)propan-2-ylamino]methyl]piperidin-1-yl]propan-1-one (PubChem CID 50984321) has the molecular formula C15H27N5O and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-methyl-1-[4-[[1-(1,2,4-triazol-1-yl)propan-2-ylamino]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[[1-(1,2,4-triazol-1-yl)propan-2-ylamino]methyl]piperidin-1-yl]propan-1-one
PubChem CID50984321
Molecular FormulaC15H27N5O
Molecular Weight293.41 g/mol
Exact Mass293.22
IUPAC Name2-methyl-1-[4-[[1-(1,2,4-triazol-1-yl)propan-2-ylamino]methyl]piperidin-1-yl]propan-1-one
SMILESCC(Cn1cncn1)NCC1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C15H27N5O/c1-12(2)15(21)19-6-4-14(5-7-19)8-17-13(3)9-20-11-16-10-18-20/h10-14,17H,4-9H2,1-3H3
InChIKeyJTSRCTYEBGSSPH-UHFFFAOYSA-N
XLogP1.15
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[[1-(1,2,4-triazol-1-yl)propan-2-ylamino]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[[1-(1,2,4-triazol-1-yl)propan-2-ylamino]methyl]piperidin-1-yl]propan-1-one (CID 50984321) is 2-methyl-1-[4-[[1-(1,2,4-triazol-1-yl)propan-2-ylamino]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[[1-(1,2,4-triazol-1-yl)propan-2-ylamino]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[[1-(1,2,4-triazol-1-yl)propan-2-ylamino]methyl]piperidin-1-yl]propan-1-one is CC(Cn1cncn1)NCC1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of 2-methyl-1-[4-[[1-(1,2,4-triazol-1-yl)propan-2-ylamino]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is JTSRCTYEBGSSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O/c1-12(2)15(21)19-6-4-14(5-7-19)8-17-13(3)9-20-11-16-10-18-20/h10-14,17H,4-9H2,1-3H3.
What are the key properties of 2-methyl-1-[4-[[1-(1,2,4-triazol-1-yl)propan-2-ylamino]methyl]piperidin-1-yl]propan-1-one?
2-methyl-1-[4-[[1-(1,2,4-triazol-1-yl)propan-2-ylamino]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 293.41 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[[1-(1,2,4-triazol-1-yl)propan-2-ylamino]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 50984321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).