2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

C20H29IN4 — CID 111810325

IUPAC2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC(C)N(C)Cc2ccccc2)c1.I
InChIInChI=1S/C20H28N4.HI/c1-15-10-16(2)12-19(11-15)23-20(21)22-13-17(3)24(4)14-18-8-6-5-7-9-18;/h5-12,17H,13-14H2,1-4H3,(H3,21,22,23);1H
InChIKeyUYTCJQOJGBSQSV-UHFFFAOYSA-N
MW452.38 g/mol
LogP4.17
Rot. Bonds6

About 2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111810325) has the molecular formula C20H29IN4 and a molecular weight of 452.38 g/mol. Its IUPAC name is 2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
PubChem CID111810325
Molecular FormulaC20H29IN4
Molecular Weight452.38 g/mol
Exact Mass452.14
IUPAC Name2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC(C)N(C)Cc2ccccc2)c1.I
InChIInChI=1S/C20H28N4.HI/c1-15-10-16(2)12-19(11-15)23-20(21)22-13-17(3)24(4)14-18-8-6-5-7-9-18;/h5-12,17H,13-14H2,1-4H3,(H3,21,22,23);1H
InChIKeyUYTCJQOJGBSQSV-UHFFFAOYSA-N
XLogP4.17
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 54.17
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'}

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Related Compounds

2-[2-(dimethylamino)-3-phenylpropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111029235
2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111810319
2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine
CID 111600356
2-[3-[benzyl(methyl)amino]butyl]-1-phenylguanidine;hydroiodide
CID 111549332
2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111810310
2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111029219
1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058117
2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111781183
2-[3-[benzyl(methyl)amino]butyl]-1-(4-methoxyphenyl)guanidine
CID 111600358
1-(3,5-dimethylphenyl)-2-[2-(2-methoxyphenyl)propyl]guanidine
CID 111097631
1-(3,5-dimethylphenyl)-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 111823558
2-[2-[cyclopropyl(methyl)amino]propyl]-1-phenylguanidine;hydroiodide
CID 110935374

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (CID 111810325) is 2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CC(C)N(C)Cc2ccccc2)c1.I.
What is the InChIKey of 2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is UYTCJQOJGBSQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4.HI/c1-15-10-16(2)12-19(11-15)23-20(21)22-13-17(3)24(4)14-18-8-6-5-7-9-18;/h5-12,17H,13-14H2,1-4H3,(H3,21,22,23);1H.
What are the key properties of 2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 452.38 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111810325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).