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

C17H29N3O — CID 110979141

IUPAC2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine
SMILESC/N=C(/NCCCCOc1ccccc1)NCCC(C)C
InChIInChI=1S/C17H29N3O/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)
InChIKeyUTKCMAARBZEHAK-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.06
Rot. Bonds9

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

2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine (PubChem CID 110979141) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine
PubChem CID110979141
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine
SMILESC/N=C(/NCCCCOc1ccccc1)NCCC(C)C
InChIInChI=1S/C17H29N3O/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)
InChIKeyUTKCMAARBZEHAK-UHFFFAOYSA-N
XLogP3.06
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.06
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'}

Analyze 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine 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;hydroiodide
CID 110979140
2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 110978538
2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005613
1-butan-2-yl-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 110945821
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
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
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111354117

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine (CID 110979141) is 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine is C/N=C(/NCCCCOc1ccccc1)NCCC(C)C.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine?
The InChIKey is UTKCMAARBZEHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/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).
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine?
2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine has a molecular weight of 291.44 g/mol, XLogP of 3.06, 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 is sourced from PubChem (CID 110979141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).