1-[5-(diethylamino)pentan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C22H37IN4O2 — CID 110999398

About 1-[5-(diethylamino)pentan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 110999398) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[5-(diethylamino)pentan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 110999398
• Molecular Formula: C22H37IN4O2
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.20
• IUPAC Name: 1-[5-(diethylamino)pentan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide
• SMILES: C#CCOc1cc(CN/C(=N/C)NC(C)CCCN(CC)CC)ccc1OC.I
• InChI: InChI=1S/C22H36N4O2.HI/c1-7-15-28-21-16-19(12-13-20(21)27-6)17-24-22(23-5)25-18(4)11-10-14-26(8-2)9-3;/h1,12-13,16,18H,8-11,14-15,17H2,2-6H3,(H2,23,24,25);1H
• InChIKey: XMYDIUJTJOPYTD-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 110999398) is 1-[5-(diethylamino)pentan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C#CCOc1cc(CN/C(=N/C)NC(C)CCCN(CC)CC)ccc1OC.I.

What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is XMYDIUJTJOPYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-7-15-28-21-16-19(12-13-20(21)27-6)17-24-22(23-5)25-18(4)11-10-14-26(8-2)9-3;/h1,12-13,16,18H,8-11,14-15,17H2,2-6H3,(H2,23,24,25);1H.

What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide?

1-[5-(diethylamino)pentan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(diethylamino)pentan-2-yl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110999398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).