N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide

C23H35N5O3 — CID 112834754

About N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide

N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide (PubChem CID 112834754) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• PubChem CID: 112834754
• Molecular Formula: C23H35N5O3
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.27
• IUPAC Name: N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• SMILES: CCOc1ccc(C(NC(=O)N2CCC(c3nncn3C)CC2)C(C)C)cc1OCC
• InChI: InChI=1S/C23H35N5O3/c1-6-30-19-9-8-18(14-20(19)31-7-2)21(16(3)4)25-23(29)28-12-10-17(11-13-28)22-26-24-15-27(22)5/h8-9,14-17,21H,6-7,10-13H2,1-5H3,(H,25,29)
• InChIKey: DYQIIGSKWRHXLS-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide (CID 112834754) is N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide is CCOc1ccc(C(NC(=O)N2CCC(c3nncn3C)CC2)C(C)C)cc1OCC.

What is the InChIKey of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?

The InChIKey is DYQIIGSKWRHXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-6-30-19-9-8-18(14-20(19)31-7-2)21(16(3)4)25-23(29)28-12-10-17(11-13-28)22-26-24-15-27(22)5/h8-9,14-17,21H,6-7,10-13H2,1-5H3,(H,25,29).

What are the key properties of N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide?

N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 112834754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).