1-[[3-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide

C20H38IN5 — CID 111691401

IUPAC1-[[3-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1cccc(N(C)C)c1.I
InChIInChI=1S/C20H37N5.HI/c1-16(2)25(17(3)4)13-9-12-22-20(21-5)23-15-18-10-8-11-19(14-18)24(6)7;/h8,10-11,14,16-17H,9,12-13,15H2,1-7H3,(H2,21,22,23);1H
InChIKeyMZCYPUWGSVMECW-UHFFFAOYSA-N
MW475.46 g/mol
LogP3.54
Rot. Bonds9

About 1-[[3-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide

1-[[3-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide (PubChem CID 111691401) has the molecular formula C20H38IN5 and a molecular weight of 475.46 g/mol. Its IUPAC name is 1-[[3-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
PubChem CID111691401
Molecular FormulaC20H38IN5
Molecular Weight475.46 g/mol
Exact Mass475.22
IUPAC Name1-[[3-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1cccc(N(C)C)c1.I
InChIInChI=1S/C20H37N5.HI/c1-16(2)25(17(3)4)13-9-12-22-20(21-5)23-15-18-10-8-11-19(14-18)24(6)7;/h8,10-11,14,16-17H,9,12-13,15H2,1-7H3,(H2,21,22,23);1H
InChIKeyMZCYPUWGSVMECW-UHFFFAOYSA-N
XLogP3.54
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
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 1-[[3-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-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-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111691852
1-[(3-cyanophenyl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691987
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691933
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111692601
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111691236
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247310
3-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111691237
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111247026
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135081
1-[[3-(dimethylamino)phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406992
3-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111691238
1-[3-[di(propan-2-yl)amino]propyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111691981

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[3-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide (CID 111691401) is 1-[[3-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[3-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCN(C(C)C)C(C)C)NCc1cccc(N(C)C)c1.I.
What is the InChIKey of 1-[[3-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?
The InChIKey is MZCYPUWGSVMECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5.HI/c1-16(2)25(17(3)4)13-9-12-22-20(21-5)23-15-18-10-8-11-19(14-18)24(6)7;/h8,10-11,14,16-17H,9,12-13,15H2,1-7H3,(H2,21,22,23);1H.
What are the key properties of 1-[[3-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?
1-[[3-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 475.46 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(dimethylamino)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111691401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).