2-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide

C16H24IN3O — CID 111814257

IUPAC2-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCc1c(C/N=C(\N)NCCC(C)C)oc2ccccc12.I
InChIInChI=1S/C16H23N3O.HI/c1-11(2)8-9-18-16(17)19-10-15-12(3)13-6-4-5-7-14(13)20-15;/h4-7,11H,8-10H2,1-3H3,(H3,17,18,19);1H
InChIKeySODJATNTEMZHQH-UHFFFAOYSA-N
MW401.29 g/mol
LogP3.81
Rot. Bonds5

About 2-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide

2-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111814257) has the molecular formula C16H24IN3O and a molecular weight of 401.29 g/mol. Its IUPAC name is 2-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111814257
Molecular FormulaC16H24IN3O
Molecular Weight401.29 g/mol
Exact Mass401.10
IUPAC Name2-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCc1c(C/N=C(\N)NCCC(C)C)oc2ccccc12.I
InChIInChI=1S/C16H23N3O.HI/c1-11(2)8-9-18-16(17)19-10-15-12(3)13-6-4-5-7-14(13)20-15;/h4-7,11H,8-10H2,1-3H3,(H3,17,18,19);1H
InChIKeySODJATNTEMZHQH-UHFFFAOYSA-N
XLogP3.81
TPSA63.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111084738
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111814247
2-(1-benzofuran-2-ylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111071333
3-methyl-N-(3-methylbutyl)-1-benzofuran-2-carboxamide
CID 51172700
1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046250
3-ethyl-1,1-dimethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603661
methyl 3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]-2-methylpropanoate
CID 111602921
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111814262
N'-[(3-methyl-1-benzofuran-2-yl)methyl]piperidine-1-carboximidamide
CID 111814282
1-(3-methylbutyl)-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111030275
1-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111078272
1-(3-methylbutyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111809343

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide (CID 111814257) is 2-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide is Cc1c(C/N=C(\N)NCCC(C)C)oc2ccccc12.I.
What is the InChIKey of 2-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is SODJATNTEMZHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.HI/c1-11(2)8-9-18-16(17)19-10-15-12(3)13-6-4-5-7-14(13)20-15;/h4-7,11H,8-10H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 2-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
2-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 401.29 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1-benzofuran-2-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111814257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).