2-(4-tert-butylcyclohexyl)-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone

C19H32N4O — CID 75361835

IUPAC2-(4-tert-butylcyclohexyl)-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
SMILESCC(C)(C)C1CCC(CC(=O)N2CCC(n3cncn3)CC2)CC1
InChIInChI=1S/C19H32N4O/c1-19(2,3)16-6-4-15(5-7-16)12-18(24)22-10-8-17(9-11-22)23-14-20-13-21-23/h13-17H,4-12H2,1-3H3
InChIKeyNYELDJZJEBGJIT-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.68
Rot. Bonds3

About 2-(4-tert-butylcyclohexyl)-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone

2-(4-tert-butylcyclohexyl)-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone (PubChem CID 75361835) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexyl)-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexyl)-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
PubChem CID75361835
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name2-(4-tert-butylcyclohexyl)-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
SMILESCC(C)(C)C1CCC(CC(=O)N2CCC(n3cncn3)CC2)CC1
InChIInChI=1S/C19H32N4O/c1-19(2,3)16-6-4-15(5-7-16)12-18(24)22-10-8-17(9-11-22)23-14-20-13-21-23/h13-17H,4-12H2,1-3H3
InChIKeyNYELDJZJEBGJIT-UHFFFAOYSA-N
XLogP3.68
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
CID 172434137
3-Amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 172437015
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-4-(tetrazol-1-ylmethyl)cyclohexane-1-carboxamide
CID 129490773
N,N-dimethyl-1-{[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]carbonyl}-4-azepanamine
CID 56909945
[3-(1,2,4-Triazol-1-yl)piperidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 72143042
[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone
CID 95736574
[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]methanone
CID 95736575
[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]methanone
CID 98767376
[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]methanone
CID 100840645
[4-(dimethylamino)azepan-1-yl]-[(5S,7R)-3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone
CID 156599931
1-[4-Cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 141078967
2-Amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 141135018

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylcyclohexyl)-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-tert-butylcyclohexyl)-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone (CID 75361835) is 2-(4-tert-butylcyclohexyl)-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-tert-butylcyclohexyl)-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-tert-butylcyclohexyl)-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone is CC(C)(C)C1CCC(CC(=O)N2CCC(n3cncn3)CC2)CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexyl)-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The InChIKey is NYELDJZJEBGJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O/c1-19(2,3)16-6-4-15(5-7-16)12-18(24)22-10-8-17(9-11-22)23-14-20-13-21-23/h13-17H,4-12H2,1-3H3.
What are the key properties of 2-(4-tert-butylcyclohexyl)-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
2-(4-tert-butylcyclohexyl)-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone has a molecular weight of 332.49 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexyl)-1-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 75361835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).