1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide

C16H28IN3 — CID 111195191

IUPAC1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCc1ccccc1.I
InChIInChI=1S/C16H27N3.HI/c1-4-5-7-10-14(2)19-16(17-3)18-13-15-11-8-6-9-12-15;/h6,8-9,11-12,14H,4-5,7,10,13H2,1-3H3,(H2,17,18,19);1H
InChIKeyUNKLILAMPZCLJJ-UHFFFAOYSA-N
MW389.33 g/mol
LogP3.94
Rot. Bonds7

About 1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide

1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide (PubChem CID 111195191) has the molecular formula C16H28IN3 and a molecular weight of 389.33 g/mol. Its IUPAC name is 1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
PubChem CID111195191
Molecular FormulaC16H28IN3
Molecular Weight389.33 g/mol
Exact Mass389.13
IUPAC Name1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCc1ccccc1.I
InChIInChI=1S/C16H27N3.HI/c1-4-5-7-10-14(2)19-16(17-3)18-13-15-11-8-6-9-12-15;/h6,8-9,11-12,14H,4-5,7,10,13H2,1-3H3,(H2,17,18,19);1H
InChIKeyUNKLILAMPZCLJJ-UHFFFAOYSA-N
XLogP3.94
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1-benzyl-3-heptan-2-yl-2-methylguanidine;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-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111194837
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111793301
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195457
1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111195840
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-octan-2-ylguanidine;hydroiodide
CID 111967122
1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111195054
N-[3-[[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide
CID 111212921
2-methyl-1-octan-2-yl-3-(pyridin-2-ylmethyl)guanidine
CID 111212533
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195057
1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine
CID 111212393
1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111195588
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine
CID 111212953

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide (CID 111195191) is 1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide is CCCCCC(C)N/C(=N\C)NCc1ccccc1.I.
What is the InChIKey of 1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The InChIKey is UNKLILAMPZCLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3.HI/c1-4-5-7-10-14(2)19-16(17-3)18-13-15-11-8-6-9-12-15;/h6,8-9,11-12,14H,4-5,7,10,13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide?
1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide has a molecular weight of 389.33 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111195191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).