3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide

C14H24IN3 — CID 111157994

IUPAC3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1ccccc1.I
InChIInChI=1S/C14H23N3.HI/c1-4-5-11-17(3)14(15-2)16-12-13-9-7-6-8-10-13;/h6-10H,4-5,11-12H2,1-3H3,(H,15,16);1H
InChIKeyMWYYCDXIVXJRRT-UHFFFAOYSA-N
MW361.27 g/mol
LogP3.11
Rot. Bonds5

About 3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide

3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide (PubChem CID 111157994) has the molecular formula C14H24IN3 and a molecular weight of 361.27 g/mol. Its IUPAC name is 3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
PubChem CID111157994
Molecular FormulaC14H24IN3
Molecular Weight361.27 g/mol
Exact Mass361.10
IUPAC Name3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1ccccc1.I
InChIInChI=1S/C14H23N3.HI/c1-4-5-11-17(3)14(15-2)16-12-13-9-7-6-8-10-13;/h6-10H,4-5,11-12H2,1-3H3,(H,15,16);1H
InChIKeyMWYYCDXIVXJRRT-UHFFFAOYSA-N
XLogP3.11
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-benzyl-1-butyl-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

N-benzyl-2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]acetamide
CID 111158585
3-[(1-benzylpyrazol-4-yl)methyl]-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111160436
4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111158090
1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111158064
3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine
CID 111158859
3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111159528
N-benzyl-2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111158586
1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111159143
1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111158025
1-butyl-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111159352
1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111159130
3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine
CID 111159976

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide (CID 111157994) is 3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide is CCCCN(C)/C(=N\C)NCc1ccccc1.I.
What is the InChIKey of 3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide?
The InChIKey is MWYYCDXIVXJRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3.HI/c1-4-5-11-17(3)14(15-2)16-12-13-9-7-6-8-10-13;/h6-10H,4-5,11-12H2,1-3H3,(H,15,16);1H.
What are the key properties of 3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide?
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide has a molecular weight of 361.27 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111157994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).