2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C18H32IN3O2 — CID 111823080

IUPAC2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCCOC(CC/N=C(\N)Nc1ccc(OC(C)C)cc1)C(C)C.I
InChIInChI=1S/C18H31N3O2.HI/c1-6-22-17(13(2)3)11-12-20-18(19)21-15-7-9-16(10-8-15)23-14(4)5;/h7-10,13-14,17H,6,11-12H2,1-5H3,(H3,19,20,21);1H
InChIKeyXMWVAWXNDNOYEV-UHFFFAOYSA-N
MW449.38 g/mol
LogP4.27
Rot. Bonds9

About 2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111823080) has the molecular formula C18H32IN3O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111823080
Molecular FormulaC18H32IN3O2
Molecular Weight449.38 g/mol
Exact Mass449.15
IUPAC Name2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCCOC(CC/N=C(\N)Nc1ccc(OC(C)C)cc1)C(C)C.I
InChIInChI=1S/C18H31N3O2.HI/c1-6-22-17(13(2)3)11-12-20-18(19)21-15-7-9-16(10-8-15)23-14(4)5;/h7-10,13-14,17H,6,11-12H2,1-5H3,(H3,19,20,21);1H
InChIKeyXMWVAWXNDNOYEV-UHFFFAOYSA-N
XLogP4.27
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)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-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-pent-3-enyl-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111813701
2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111026069
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107
2-[3-(2-hydroxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 110018624
2-[2-(3,5-dimethylphenoxy)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111078554
1-phenyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 110924654
1-(4-propan-2-yloxyphenyl)-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111089535
2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111093527
2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111542698
2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111029591
2-[2-(2-hydroxyethyl)pentyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111822706

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111823080) is 2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CCOC(CC/N=C(\N)Nc1ccc(OC(C)C)cc1)C(C)C.I.
What is the InChIKey of 2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is XMWVAWXNDNOYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2.HI/c1-6-22-17(13(2)3)11-12-20-18(19)21-15-7-9-16(10-8-15)23-14(4)5;/h7-10,13-14,17H,6,11-12H2,1-5H3,(H3,19,20,21);1H.
What are the key properties of 2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111823080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).