1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C20H37IN4O2 — CID 111000156

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1cccc(OC)c1OC.I
InChIInChI=1S/C20H36N4O2.HI/c1-7-24(8-2)14-10-11-16(3)23-20(21-4)22-15-17-12-9-13-18(25-5)19(17)26-6;/h9,12-13,16H,7-8,10-11,14-15H2,1-6H3,(H2,21,22,23);1H
InChIKeyRFEIJZHRCWFPJB-UHFFFAOYSA-N
MW492.45 g/mol
LogP3.50
Rot. Bonds11

About 1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111000156) has the molecular formula C20H37IN4O2 and a molecular weight of 492.45 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111000156
Molecular FormulaC20H37IN4O2
Molecular Weight492.45 g/mol
Exact Mass492.20
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1cccc(OC)c1OC.I
InChIInChI=1S/C20H36N4O2.HI/c1-7-24(8-2)14-10-11-16(3)23-20(21-4)22-15-17-12-9-13-18(25-5)19(17)26-6;/h9,12-13,16H,7-8,10-11,14-15H2,1-6H3,(H2,21,22,23);1H
InChIKeyRFEIJZHRCWFPJB-UHFFFAOYSA-N
XLogP3.50
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-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-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126267
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999819
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002923
1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110997907
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 111826793
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111000219
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110997887
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110999901
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110999825
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580167
1-[(2,3-dimethoxyphenyl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247756
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 110998601

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111000156) is 1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCc1cccc(OC)c1OC.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is RFEIJZHRCWFPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2.HI/c1-7-24(8-2)14-10-11-16(3)23-20(21-4)22-15-17-12-9-13-18(25-5)19(17)26-6;/h9,12-13,16H,7-8,10-11,14-15H2,1-6H3,(H2,21,22,23);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 492.45 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-[(2,3-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111000156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).