N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide

C22H35N7O2 — CID 111511797

About N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide

N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (PubChem CID 111511797) has the molecular formula C22H35N7O2 and a molecular weight of 429.57 g/mol. Its IUPAC name is N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
• PubChem CID: 111511797
• Molecular Formula: C22H35N7O2
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.29
• IUPAC Name: N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
• SMILES: CCOCCC/N=C(\NCCn1cnnc1CC)N1CCN(c2ccccc2O)CC1
• InChI: InChI=1S/C22H35N7O2/c1-3-21-26-25-18-29(21)12-11-24-22(23-10-7-17-31-4-2)28-15-13-27(14-16-28)19-8-5-6-9-20(19)30/h5-6,8-9,18,30H,3-4,7,10-17H2,1-2H3,(H,23,24)
• InChIKey: DFHATEDOIRRSCE-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 91.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?

The IUPAC name of N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide (CID 111511797) is N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide.

What is the SMILES notation for N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?

The canonical SMILES for N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is CCOCCC/N=C(\NCCn1cnnc1CC)N1CCN(c2ccccc2O)CC1.

What is the InChIKey of N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?

The InChIKey is DFHATEDOIRRSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O2/c1-3-21-26-25-18-29(21)12-11-24-22(23-10-7-17-31-4-2)28-15-13-27(14-16-28)19-8-5-6-9-20(19)30/h5-6,8-9,18,30H,3-4,7,10-17H2,1-2H3,(H,23,24).

What are the key properties of N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide?

N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide has a molecular weight of 429.57 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111511797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).