1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide

C17H31IN4 — CID 111227870

IUPAC1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1ccccc1CN(CC)CC.I
InChIInChI=1S/C17H30N4.HI/c1-5-12-19-17(18-4)20-13-15-10-8-9-11-16(15)14-21(6-2)7-3;/h8-11H,5-7,12-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyZTZSTOMAEFICIS-UHFFFAOYSA-N
MW418.37 g/mol
LogP3.22
Rot. Bonds8

About 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide

1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide (PubChem CID 111227870) has the molecular formula C17H31IN4 and a molecular weight of 418.37 g/mol. Its IUPAC name is 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
PubChem CID111227870
Molecular FormulaC17H31IN4
Molecular Weight418.37 g/mol
Exact Mass418.16
IUPAC Name1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1ccccc1CN(CC)CC.I
InChIInChI=1S/C17H30N4.HI/c1-5-12-19-17(18-4)20-13-15-10-8-9-11-16(15)14-21(6-2)7-3;/h8-11H,5-7,12-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyZTZSTOMAEFICIS-UHFFFAOYSA-N
XLogP3.22
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 53.22
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-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;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-butyl-3-[[2-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine
CID 111152100
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-propylguanidine
CID 111227039
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472519
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417105
2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225502
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111938865
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904110
1-[(2-chlorophenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111175114
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613067
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280271
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949905
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863549

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide (CID 111227870) is 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCc1ccccc1CN(CC)CC.I.
What is the InChIKey of 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
The InChIKey is ZTZSTOMAEFICIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4.HI/c1-5-12-19-17(18-4)20-13-15-10-8-9-11-16(15)14-21(6-2)7-3;/h8-11H,5-7,12-14H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide?
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide has a molecular weight of 418.37 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111227870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).