1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

C17H38IN3O2 — CID 111718679

IUPAC1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESCCOC(CCN/C(=N/C)NCCOCCC(C)C)C(C)C.I
InChIInChI=1S/C17H37N3O2.HI/c1-7-22-16(15(4)5)8-10-19-17(18-6)20-11-13-21-12-9-14(2)3;/h14-16H,7-13H2,1-6H3,(H2,18,19,20);1H
InChIKeyYBHWPHVVDSILNF-UHFFFAOYSA-N
MW443.41 g/mol
LogP3.28
Rot. Bonds12

About 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (PubChem CID 111718679) has the molecular formula C17H38IN3O2 and a molecular weight of 443.41 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
PubChem CID111718679
Molecular FormulaC17H38IN3O2
Molecular Weight443.41 g/mol
Exact Mass443.20
IUPAC Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESCCOC(CCN/C(=N/C)NCCOCCC(C)C)C(C)C.I
InChIInChI=1S/C17H37N3O2.HI/c1-7-22-16(15(4)5)8-10-19-17(18-6)20-11-13-21-12-9-14(2)3;/h14-16H,7-13H2,1-6H3,(H2,18,19,20);1H
InChIKeyYBHWPHVVDSILNF-UHFFFAOYSA-N
XLogP3.28
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717144
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111151709
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111716960
1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111718491
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111716954
1-[2-(dimethylamino)-4-methylpentyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718688
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111494846
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971471
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111717752
1-(cyclopropylmethyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111868128

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (CID 111718679) is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is CCOC(CCN/C(=N/C)NCCOCCC(C)C)C(C)C.I.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The InChIKey is YBHWPHVVDSILNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3O2.HI/c1-7-22-16(15(4)5)8-10-19-17(18-6)20-11-13-21-12-9-14(2)3;/h14-16H,7-13H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide has a molecular weight of 443.41 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111718679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).