1-[4-ethyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one

C20H28N4O — CID 142168006

IUPAC1-[4-ethyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCCC1(Cn2cncn2)CCN(C(=O)CCc2ccc(C)cc2)CC1
InChIInChI=1S/C20H28N4O/c1-3-20(14-24-16-21-15-22-24)10-12-23(13-11-20)19(25)9-8-18-6-4-17(2)5-7-18/h4-7,15-16H,3,8-14H2,1-2H3
InChIKeyABWAOMJJARDXNQ-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.24
Rot. Bonds6

About 1-[4-ethyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one

1-[4-ethyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 142168006) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[4-ethyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-ethyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
PubChem CID142168006
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name1-[4-ethyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCCC1(Cn2cncn2)CCN(C(=O)CCc2ccc(C)cc2)CC1
InChIInChI=1S/C20H28N4O/c1-3-20(14-24-16-21-15-22-24)10-12-23(13-11-20)19(25)9-8-18-6-4-17(2)5-7-18/h4-7,15-16H,3,8-14H2,1-2H3
InChIKeyABWAOMJJARDXNQ-UHFFFAOYSA-N
XLogP3.24
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-ethyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one with MolForge

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Related Compounds

3-(4-methylphenyl)-1-[4-propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 142167994
1-[4-hexan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 142174110
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 91778733
1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one
CID 107406662
ethyl 4-[3-(4-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 41455579
3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 107323346
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 39571083
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 120807583
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547860
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
1-[(3R)-3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 96534653

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The IUPAC name of 1-[4-ethyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one (CID 142168006) is 1-[4-ethyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-ethyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-[4-ethyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one is CCC1(Cn2cncn2)CCN(C(=O)CCc2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-ethyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The InChIKey is ABWAOMJJARDXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-3-20(14-24-16-21-15-22-24)10-12-23(13-11-20)19(25)9-8-18-6-4-17(2)5-7-18/h4-7,15-16H,3,8-14H2,1-2H3.
What are the key properties of 1-[4-ethyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
1-[4-ethyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 340.47 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 142168006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).