3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C20H37IN4O — CID 111271542

IUPAC3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCCCCCCN(C)C)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C20H36N4O.HI/c1-21-20(22-15-9-7-6-8-10-16-23(2)3)24(4)17-18-11-13-19(25-5)14-12-18;/h11-14H,6-10,15-17H2,1-5H3,(H,21,22);1H
InChIKeyJLJZZSCVKZLYHT-UHFFFAOYSA-N
MW476.45 g/mol
LogP3.83
Rot. Bonds11

About 3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111271542) has the molecular formula C20H37IN4O and a molecular weight of 476.45 g/mol. Its IUPAC name is 3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111271542
Molecular FormulaC20H37IN4O
Molecular Weight476.45 g/mol
Exact Mass476.20
IUPAC Name3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCCCCCCN(C)C)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C20H36N4O.HI/c1-21-20(22-15-9-7-6-8-10-16-23(2)3)24(4)17-18-11-13-19(25-5)14-12-18;/h11-14H,6-10,15-17H2,1-5H3,(H,21,22);1H
InChIKeyJLJZZSCVKZLYHT-UHFFFAOYSA-N
XLogP3.83
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-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

3-[4-(diethylamino)butyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111272071
methyl 7-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111271718
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111272322
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111271884
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111272548
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111272312
3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271661
1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951173
N-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111271946
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111271914
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111272716
3-[7-(dimethylamino)heptyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285230

Frequently Asked Questions

What is the IUPAC name of 3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111271542) is 3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCCCCCCCN(C)C)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is JLJZZSCVKZLYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O.HI/c1-21-20(22-15-9-7-6-8-10-16-23(2)3)24(4)17-18-11-13-19(25-5)14-12-18;/h11-14H,6-10,15-17H2,1-5H3,(H,21,22);1H.
What are the key properties of 3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 476.45 g/mol, XLogP of 3.83, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(dimethylamino)heptyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111271542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).