1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide

C16H22IN3O — CID 119153693

IUPAC1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NC1CCC1)N(C)Cc1cc2ccccc2o1.I
InChIInChI=1S/C16H21N3O.HI/c1-17-16(18-13-7-5-8-13)19(2)11-14-10-12-6-3-4-9-15(12)20-14;/h3-4,6,9-10,13H,5,7-8,11H2,1-2H3,(H,17,18);1H
InChIKeyQACVEHYCVWECAU-UHFFFAOYSA-N
MW399.28 g/mol
LogP3.61
Rot. Bonds3

About 1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide

1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide (PubChem CID 119153693) has the molecular formula C16H22IN3O and a molecular weight of 399.28 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide
PubChem CID119153693
Molecular FormulaC16H22IN3O
Molecular Weight399.28 g/mol
Exact Mass399.08
IUPAC Name1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NC1CCC1)N(C)Cc1cc2ccccc2o1.I
InChIInChI=1S/C16H21N3O.HI/c1-17-16(18-13-7-5-8-13)19(2)11-14-10-12-6-3-4-9-15(12)20-14;/h3-4,6,9-10,13H,5,7-8,11H2,1-2H3,(H,17,18);1H
InChIKeyQACVEHYCVWECAU-UHFFFAOYSA-N
XLogP3.61
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 53.61
H-Bond Donors ≤ 51
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'}

Analyze 1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;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-(1-benzofuran-2-ylmethyl)-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine
CID 119155081
1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111991121
1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 86778288
1-(1-benzofuran-2-ylmethyl)-3-[(3R)-1,1-dioxothian-3-yl]-1-methylurea
CID 97257545
1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide
CID 119153479
1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 119158205
1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111694843
1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine
CID 119152433
N-(1-benzofuran-2-ylmethyl)cyclopentanamine
CID 28610923
N-(1-benzofuran-2-ylmethyl)-N,2-dimethylpropanamide
CID 110732890
3-cyclobutyl-1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 119153567
N-(1-benzofuran-2-ylmethyl)-N-methyl-2-(3-methylphenoxy)acetamide
CID 110732938

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide (CID 119153693) is 1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide is C/N=C(/NC1CCC1)N(C)Cc1cc2ccccc2o1.I.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide?
The InChIKey is QACVEHYCVWECAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O.HI/c1-17-16(18-13-7-5-8-13)19(2)11-14-10-12-6-3-4-9-15(12)20-14;/h3-4,6,9-10,13H,5,7-8,11H2,1-2H3,(H,17,18);1H.
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide?
1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide has a molecular weight of 399.28 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 119153693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).