1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine

C20H31N5S — CID 111534448

About 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine

1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111534448) has the molecular formula C20H31N5S and a molecular weight of 373.57 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
• PubChem CID: 111534448
• Molecular Formula: C20H31N5S
• Molecular Weight: 373.57 g/mol
• Exact Mass: 373.23
• IUPAC Name: 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1ncc(CC)s1)NCCCN(C)Cc1ccccc1
• InChI: InChI=1S/C20H31N5S/c1-4-18-14-23-19(26-18)15-24-20(21-5-2)22-12-9-13-25(3)16-17-10-7-6-8-11-17/h6-8,10-11,14H,4-5,9,12-13,15-16H2,1-3H3,(H2,21,22,24)
• InChIKey: OXZUMMNOCGSQKF-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.57
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?

The IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111534448) is 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine.

What is the SMILES notation for 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?

The canonical SMILES for 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1ncc(CC)s1)NCCCN(C)Cc1ccccc1.

What is the InChIKey of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?

The InChIKey is OXZUMMNOCGSQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5S/c1-4-18-14-23-19(26-18)15-24-20(21-5-2)22-12-9-13-25(3)16-17-10-7-6-8-11-17/h6-8,10-11,14H,4-5,9,12-13,15-16H2,1-3H3,(H2,21,22,24).

What are the key properties of 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?

1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 373.57 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111534448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).