1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide

C18H32IN3O — CID 111239504

IUPAC1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCC(C)c1ccccc1.I
InChIInChI=1S/C18H31N3O.HI/c1-4-5-13-22-14-9-12-20-18(19-3)21-15-16(2)17-10-7-6-8-11-17;/h6-8,10-11,16H,4-5,9,12-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyKHAQWGJWBJVTRS-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.78
Rot. Bonds10

About 1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide

1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111239504) has the molecular formula C18H32IN3O and a molecular weight of 433.38 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
PubChem CID111239504
Molecular FormulaC18H32IN3O
Molecular Weight433.38 g/mol
Exact Mass433.16
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCC(C)c1ccccc1.I
InChIInChI=1S/C18H31N3O.HI/c1-4-5-13-22-14-9-12-20-18(19-3)21-15-16(2)17-10-7-6-8-11-17;/h6-8,10-11,16H,4-5,9,12-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyKHAQWGJWBJVTRS-UHFFFAOYSA-N
XLogP3.78
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butoxypropyl)-2-methyl-3-(2-phenylpropyl)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-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111238775
1-(3-butoxypropyl)-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111794458
2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine
CID 111342493
1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702990
2-methyl-1-(3-methylsulfanylpropyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111785314
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate
CID 111342173
2-methyl-1-pentyl-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111128572
2-methyl-1-pentyl-3-(2-phenoxypropyl)guanidine
CID 111787907
1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343040
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111239169
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111239502

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide (CID 111239504) is 1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCC(C)c1ccccc1.I.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is KHAQWGJWBJVTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O.HI/c1-4-5-13-22-14-9-12-20-18(19-3)21-15-16(2)17-10-7-6-8-11-17;/h6-8,10-11,16H,4-5,9,12-15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide?
1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 433.38 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111239504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).