1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine

C21H32N4O2S — CID 111105595

About 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 111105595) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
• PubChem CID: 111105595
• Molecular Formula: C21H32N4O2S
• Molecular Weight: 404.58 g/mol
• Exact Mass: 404.22
• IUPAC Name: 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
• SMILES: CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1csc(C(C)C)n1
• InChI: InChI=1S/C21H32N4O2S/c1-5-27-12-6-11-22-21(23-13-17-7-9-19(26-4)10-8-17)24-14-18-15-28-20(25-18)16(2)3/h7-10,15-16H,5-6,11-14H2,1-4H3,(H2,22,23,24)
• InChIKey: SRUNQPNKYPMATO-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.58
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?

The IUPAC name of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine (CID 111105595) is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine.

What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?

The canonical SMILES for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1csc(C(C)C)n1.

What is the InChIKey of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?

The InChIKey is SRUNQPNKYPMATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-5-27-12-6-11-22-21(23-13-17-7-9-19(26-4)10-8-17)24-14-18-15-28-20(25-18)16(2)3/h7-10,15-16H,5-6,11-14H2,1-4H3,(H2,22,23,24).

What are the key properties of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine?

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 404.58 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111105595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).