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

C24H36N4O — CID 142174110

IUPAC1-[4-hexan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCCCCC(C)C1(Cn2cncn2)CCN(C(=O)CCc2ccc(C)cc2)CC1
InChIInChI=1S/C24H36N4O/c1-4-5-6-21(3)24(17-28-19-25-18-26-28)13-15-27(16-14-24)23(29)12-11-22-9-7-20(2)8-10-22/h7-10,18-19,21H,4-6,11-17H2,1-3H3
InChIKeyRPPMJKFZVVPKDV-UHFFFAOYSA-N
MW396.58 g/mol
LogP4.65
Rot. Bonds9

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

1-[4-hexan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 142174110) has the molecular formula C24H36N4O and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-[4-hexan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-hexan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
PubChem CID142174110
Molecular FormulaC24H36N4O
Molecular Weight396.58 g/mol
Exact Mass396.29
IUPAC Name1-[4-hexan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCCCCC(C)C1(Cn2cncn2)CCN(C(=O)CCc2ccc(C)cc2)CC1
InChIInChI=1S/C24H36N4O/c1-4-5-6-21(3)24(17-28-19-25-18-26-28)13-15-27(16-14-24)23(29)12-11-22-9-7-20(2)8-10-22/h7-10,18-19,21H,4-6,11-17H2,1-3H3
InChIKeyRPPMJKFZVVPKDV-UHFFFAOYSA-N
XLogP4.65
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hexan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The IUPAC name of 1-[4-hexan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one (CID 142174110) is 1-[4-hexan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-hexan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-[4-hexan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one is CCCCC(C)C1(Cn2cncn2)CCN(C(=O)CCc2ccc(C)cc2)CC1.
What is the InChIKey of 1-[4-hexan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The InChIKey is RPPMJKFZVVPKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O/c1-4-5-6-21(3)24(17-28-19-25-18-26-28)13-15-27(16-14-24)23(29)12-11-22-9-7-20(2)8-10-22/h7-10,18-19,21H,4-6,11-17H2,1-3H3.
What are the key properties of 1-[4-hexan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
1-[4-hexan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 396.58 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hexan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 142174110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).