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

C21H30N4O — CID 142167994

IUPAC3-(4-methylphenyl)-1-[4-propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(Cn3cncn3)(C(C)C)CC2)cc1
InChIInChI=1S/C21H30N4O/c1-17(2)21(14-25-16-22-15-23-25)10-12-24(13-11-21)20(26)9-8-19-6-4-18(3)5-7-19/h4-7,15-17H,8-14H2,1-3H3
InChIKeyYLEIKMRRSYKPHW-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.48
Rot. Bonds6

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

3-(4-methylphenyl)-1-[4-propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 142167994) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[4-propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[4-propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID142167994
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name3-(4-methylphenyl)-1-[4-propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(Cn3cncn3)(C(C)C)CC2)cc1
InChIInChI=1S/C21H30N4O/c1-17(2)21(14-25-16-22-15-23-25)10-12-24(13-11-21)20(26)9-8-19-6-4-18(3)5-7-19/h4-7,15-17H,8-14H2,1-3H3
InChIKeyYLEIKMRRSYKPHW-UHFFFAOYSA-N
XLogP3.48
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[4-hexan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 142174110
1-[4-ethyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 142168006
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 107323346
1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one
CID 107406662
1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 91778733
2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propanamide
CID 110750495
1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 106838871
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
ethyl 4-[3-(4-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 41455579
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547860

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[4-propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methylphenyl)-1-[4-propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 142167994) is 3-(4-methylphenyl)-1-[4-propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)-1-[4-propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methylphenyl)-1-[4-propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is Cc1ccc(CCC(=O)N2CCC(Cn3cncn3)(C(C)C)CC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[4-propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is YLEIKMRRSYKPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-17(2)21(14-25-16-22-15-23-25)10-12-24(13-11-21)20(26)9-8-19-6-4-18(3)5-7-19/h4-7,15-17H,8-14H2,1-3H3.
What are the key properties of 3-(4-methylphenyl)-1-[4-propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
3-(4-methylphenyl)-1-[4-propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 354.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[4-propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 142167994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).