1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide

C22H34IN5O — CID 111719271

About 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide

1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111719271) has the molecular formula C22H34IN5O and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111719271
• Molecular Formula: C22H34IN5O
• Molecular Weight: 511.45 g/mol
• Exact Mass: 511.18
• IUPAC Name: 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(OC)c1)NCCC(C)N(C)Cc1ccccc1.I
• InChI: InChI=1S/C22H33N5O.HI/c1-5-23-22(26-16-20-12-14-24-21(15-20)28-4)25-13-11-18(2)27(3)17-19-9-7-6-8-10-19;/h6-10,12,14-15,18H,5,11,13,16-17H2,1-4H3,(H2,23,25,26);1H
• InChIKey: BKLWBPFMXPRGRC-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	3.67
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111719271) is 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(OC)c1)NCCC(C)N(C)Cc1ccccc1.I.

What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is BKLWBPFMXPRGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O.HI/c1-5-23-22(26-16-20-12-14-24-21(15-20)28-4)25-13-11-18(2)27(3)17-19-9-7-6-8-10-19;/h6-10,12,14-15,18H,5,11,13,16-17H2,1-4H3,(H2,23,25,26);1H.

What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide?

1-[3-[benzyl(methyl)amino]butyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 3.67, 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]butyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111719271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).