2-[(3,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine

C22H35N7O3 — CID 111201664

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111201664) has the molecular formula C22H35N7O3 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

• Compound Name: 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
• PubChem CID: 111201664
• Molecular Formula: C22H35N7O3
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.28
• IUPAC Name: 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
• SMILES: COc1ccc(C/N=C(\NCCCN2CCOCC2)NCc2nnc(C)n2C)cc1OC
• InChI: InChI=1S/C22H35N7O3/c1-17-26-27-21(28(17)2)16-25-22(23-8-5-9-29-10-12-32-13-11-29)24-15-18-6-7-19(30-3)20(14-18)31-4/h6-7,14H,5,8-13,15-16H2,1-4H3,(H2,23,24,25)
• InChIKey: YCZUBDRCUOIJFK-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 98.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine?

The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine (CID 111201664) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine.

What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine?

The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine is COc1ccc(C/N=C(\NCCCN2CCOCC2)NCc2nnc(C)n2C)cc1OC.

What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine?

The InChIKey is YCZUBDRCUOIJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O3/c1-17-26-27-21(28(17)2)16-25-22(23-8-5-9-29-10-12-32-13-11-29)24-15-18-6-7-19(30-3)20(14-18)31-4/h6-7,14H,5,8-13,15-16H2,1-4H3,(H2,23,24,25).

What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine?

2-[(3,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 445.57 g/mol, XLogP of 1.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111201664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).