1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one

C18H28N6O2 — CID 72837672

IUPAC1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
SMILESCCn1c(Cn2ccnc2)nnc1C1CCN(C(=O)C(C)(C)OC)CC1
InChIInChI=1S/C18H28N6O2/c1-5-24-15(12-22-11-8-19-13-22)20-21-16(24)14-6-9-23(10-7-14)17(25)18(2,3)26-4/h8,11,13-14H,5-7,9-10,12H2,1-4H3
InChIKeyGDUCGPLTTNLCHT-UHFFFAOYSA-N
MW360.46 g/mol
LogP1.67
Rot. Bonds6

About 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one

1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one (PubChem CID 72837672) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
PubChem CID72837672
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
SMILESCCn1c(Cn2ccnc2)nnc1C1CCN(C(=O)C(C)(C)OC)CC1
InChIInChI=1S/C18H28N6O2/c1-5-24-15(12-22-11-8-19-13-22)20-21-16(24)14-6-9-23(10-7-14)17(25)18(2,3)26-4/h8,11,13-14H,5-7,9-10,12H2,1-4H3
InChIKeyGDUCGPLTTNLCHT-UHFFFAOYSA-N
XLogP1.67
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one with MolForge

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Related Compounds

methyl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70738536
isopropyl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70757583
4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine
CID 72871457
1-(methoxyacetyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-piperidinecarboxamide
CID 72880226
4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(1-methylcyclopropyl)carbonyl]piperidine
CID 72899496
4-[(1-Methylimidazol-2-yl)methyl]-8-(5-methyl-1,3,4-oxadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739527
[3-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)-3-oxopropyl]amine dihydrochloride
CID 72893405
4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(propoxyacetyl)piperidine
CID 72938755
4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutanoyl)piperidine
CID 72851930
3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(3,3,3-trifluoropropanoyl)piperidine
CID 72854552
4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(4,4,4-trifluorobutanoyl)piperidine
CID 72885305
4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(3,3,3-trifluoropropanoyl)piperidine
CID 72896525

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?
The IUPAC name of 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one (CID 72837672) is 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one is CCn1c(Cn2ccnc2)nnc1C1CCN(C(=O)C(C)(C)OC)CC1.
What is the InChIKey of 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?
The InChIKey is GDUCGPLTTNLCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-5-24-15(12-22-11-8-19-13-22)20-21-16(24)14-6-9-23(10-7-14)17(25)18(2,3)26-4/h8,11,13-14H,5-7,9-10,12H2,1-4H3.
What are the key properties of 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?
1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one has a molecular weight of 360.46 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one is sourced from PubChem (CID 72837672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).