1-[[[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C21H31N7O2 — CID 111571123

About 1-[[[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 111571123) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 1-[[[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
• PubChem CID: 111571123
• Molecular Formula: C21H31N7O2
• Molecular Weight: 413.53 g/mol
• Exact Mass: 413.25
• IUPAC Name: 1-[[[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
• SMILES: C/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)NCC1(C(=O)N(C)C)CCCC1
• InChI: InChI=1S/C21H31N7O2/c1-22-20(24-14-21(11-5-6-12-21)19(29)28(2)3)23-13-17-25-18(27-26-17)15-7-9-16(30-4)10-8-15/h7-10H,5-6,11-14H2,1-4H3,(H2,22,23,24)(H,25,26,27)
• InChIKey: JFXSDTNQVHZXGW-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 107.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.53
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

The IUPAC name of 1-[[[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 111571123) is 1-[[[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

What is the SMILES notation for 1-[[[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

The canonical SMILES for 1-[[[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is C/N=C(/NCc1nc(-c2ccc(OC)cc2)n[nH]1)NCC1(C(=O)N(C)C)CCCC1.

What is the InChIKey of 1-[[[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

The InChIKey is JFXSDTNQVHZXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O2/c1-22-20(24-14-21(11-5-6-12-21)19(29)28(2)3)23-13-17-25-18(27-26-17)15-7-9-16(30-4)10-8-15/h7-10H,5-6,11-14H2,1-4H3,(H2,22,23,24)(H,25,26,27).

What are the key properties of 1-[[[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

1-[[[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 413.53 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 111571123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).