1-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine;hydroiodide

C17H31IN4 — CID 110954799

IUPAC1-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1)NCC(CC(C)C)N(C)C.I
InChIInChI=1S/C17H30N4.HI/c1-14(2)11-16(21(4)5)13-20-17(18-3)19-12-15-9-7-6-8-10-15;/h6-10,14,16H,11-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyAJNXELVKPRMCOR-UHFFFAOYSA-N
MW418.37 g/mol
LogP2.95
Rot. Bonds7

About 1-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine;hydroiodide

1-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine;hydroiodide (PubChem CID 110954799) has the molecular formula C17H31IN4 and a molecular weight of 418.37 g/mol. Its IUPAC name is 1-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine;hydroiodide
PubChem CID110954799
Molecular FormulaC17H31IN4
Molecular Weight418.37 g/mol
Exact Mass418.16
IUPAC Name1-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1)NCC(CC(C)C)N(C)C.I
InChIInChI=1S/C17H30N4.HI/c1-14(2)11-16(21(4)5)13-20-17(18-3)19-12-15-9-7-6-8-10-15;/h6-10,14,16H,11-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyAJNXELVKPRMCOR-UHFFFAOYSA-N
XLogP2.95
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 52.95
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'}

Analyze 1-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-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-[2-(dimethylamino)-4-methylpentyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232954
1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846686
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243533
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 110953981
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine
CID 110953982
1-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine
CID 110987442
1-benzyl-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110954790
1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110979323
1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110982962
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine
CID 111879249
1-benzyl-3-(2,2-dicyclopropylethyl)-2-methylguanidine;hydroiodide
CID 111492821
1-benzyl-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 110954316

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine;hydroiodide (CID 110954799) is 1-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccccc1)NCC(CC(C)C)N(C)C.I.
What is the InChIKey of 1-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine;hydroiodide?
The InChIKey is AJNXELVKPRMCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4.HI/c1-14(2)11-16(21(4)5)13-20-17(18-3)19-12-15-9-7-6-8-10-15;/h6-10,14,16H,11-13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine;hydroiodide?
1-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine;hydroiodide has a molecular weight of 418.37 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(dimethylamino)-4-methylpentyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110954799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).