1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

C17H30IN3O — CID 111152101

IUPAC1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCCOC(C)c1ccccc1.I
InChIInChI=1S/C17H29N3O.HI/c1-4-5-12-19-17(18-3)20-13-9-14-21-15(2)16-10-7-6-8-11-16;/h6-8,10-11,15H,4-5,9,12-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyICGCVIVKPFLNFQ-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.74
Rot. Bonds9

About 1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide

1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (PubChem CID 111152101) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
PubChem CID111152101
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCCOC(C)c1ccccc1.I
InChIInChI=1S/C17H29N3O.HI/c1-4-5-12-19-17(18-3)20-13-9-14-21-15(2)16-10-7-6-8-11-16;/h6-8,10-11,15H,4-5,9,12-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyICGCVIVKPFLNFQ-UHFFFAOYSA-N
XLogP3.74
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.74
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'}

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Related Compounds

1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548
1-[3-(diethylamino)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403007
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111002571
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111400411
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778918
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403241
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403144
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403430
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402768
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111403820

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide (CID 111152101) is 1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is CCCCN/C(=N\C)NCCCOC(C)c1ccccc1.I.
What is the InChIKey of 1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
The InChIKey is ICGCVIVKPFLNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-4-5-12-19-17(18-3)20-13-9-14-21-15(2)16-10-7-6-8-11-16;/h6-8,10-11,15H,4-5,9,12-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide?
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111152101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).