1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

C18H28N6O — CID 72877926

IUPAC1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCCCCn1ccnc1C1CCCN(C(=O)CCc2n[nH]c(C)n2)C1
InChIInChI=1S/C18H28N6O/c1-3-4-10-23-12-9-19-18(23)15-6-5-11-24(13-15)17(25)8-7-16-20-14(2)21-22-16/h9,12,15H,3-8,10-11,13H2,1-2H3,(H,20,21,22)
InChIKeyCTTUGCXCMNGLDS-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.45
Rot. Bonds7

About 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 72877926) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
PubChem CID72877926
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCCCCn1ccnc1C1CCCN(C(=O)CCc2n[nH]c(C)n2)C1
InChIInChI=1S/C18H28N6O/c1-3-4-10-23-12-9-19-18(23)15-6-5-11-24(13-15)17(25)8-7-16-20-14(2)21-22-16/h9,12,15H,3-8,10-11,13H2,1-2H3,(H,20,21,22)
InChIKeyCTTUGCXCMNGLDS-UHFFFAOYSA-N
XLogP2.45
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[(3S)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]propan-1-one
CID 97276548
1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 97200732
1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 97192324
1-[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 97280885
1-[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 97187284
1-[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 97195616
5-[2-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methyl-1H-pyrimidine-2,4-dione
CID 72857431
1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[cyclopentyl(methyl)amino]ethanone
CID 72897186
[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 97200492
1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 72933365
[(3S)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 97275870
1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-chloro-4,5-difluorophenyl)ethanone
CID 97285756

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (CID 72877926) is 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is CCCCn1ccnc1C1CCCN(C(=O)CCc2n[nH]c(C)n2)C1.
What is the InChIKey of 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is CTTUGCXCMNGLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-3-4-10-23-12-9-19-18(23)15-6-5-11-24(13-15)17(25)8-7-16-20-14(2)21-22-16/h9,12,15H,3-8,10-11,13H2,1-2H3,(H,20,21,22).
What are the key properties of 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 344.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 72877926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).