2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide

C17H30IN3O — CID 110979140

IUPAC2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCOc1ccccc1)NCCC(C)C.I
InChIInChI=1S/C17H29N3O.HI/c1-15(2)11-13-20-17(18-3)19-12-7-8-14-21-16-9-5-4-6-10-16;/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyDVRWGYWYNUEWTN-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.67
Rot. Bonds9

About 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide

2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide (PubChem CID 110979140) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide
PubChem CID110979140
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCOc1ccccc1)NCCC(C)C.I
InChIInChI=1S/C17H29N3O.HI/c1-15(2)11-13-20-17(18-3)19-12-7-8-14-21-16-9-5-4-6-10-16;/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyDVRWGYWYNUEWTN-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
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 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)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

2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine
CID 110979141
2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 110978538
1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 110945821
2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005613
2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111417746
1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 110914105
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111499816
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111354117
2-methyl-1-(3-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine
CID 111787651
methyl 2-methyl-3-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]propanoate
CID 111418383
methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate
CID 111005121
methyl 7-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]heptanoate
CID 111417601

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide (CID 110979140) is 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide is C/N=C(/NCCCCOc1ccccc1)NCCC(C)C.I.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide?
The InChIKey is DVRWGYWYNUEWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-15(2)11-13-20-17(18-3)19-12-7-8-14-21-16-9-5-4-6-10-16;/h4-6,9-10,15H,7-8,11-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide?
2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 110979140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).