2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide

C20H29IN4 — CID 111036067

IUPAC2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCCN(CC)Cc1ccc(C/N=C(\N)Nc2cccc(C)c2)cc1.I
InChIInChI=1S/C20H28N4.HI/c1-4-24(5-2)15-18-11-9-17(10-12-18)14-22-20(21)23-19-8-6-7-16(3)13-19;/h6-13H,4-5,14-15H2,1-3H3,(H3,21,22,23);1H
InChIKeyDWFJJMNGEAEOFN-UHFFFAOYSA-N
MW452.38 g/mol
LogP4.38
Rot. Bonds7

About 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide

2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 111036067) has the molecular formula C20H29IN4 and a molecular weight of 452.38 g/mol. Its IUPAC name is 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID111036067
Molecular FormulaC20H29IN4
Molecular Weight452.38 g/mol
Exact Mass452.14
IUPAC Name2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCCN(CC)Cc1ccc(C/N=C(\N)Nc2cccc(C)c2)cc1.I
InChIInChI=1S/C20H28N4.HI/c1-4-24(5-2)15-18-11-9-17(10-12-18)14-22-20(21)23-19-8-6-7-16(3)13-19;/h6-13H,4-5,14-15H2,1-3H3,(H3,21,22,23);1H
InChIKeyDWFJJMNGEAEOFN-UHFFFAOYSA-N
XLogP4.38
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 54.38
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-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111051075
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111033118
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111051065
1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053610
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071201
2-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
1-(3-methylphenyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111052104
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111051036
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111036299
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111039050
2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111064053

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide (CID 111036067) is 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide is CCN(CC)Cc1ccc(C/N=C(\N)Nc2cccc(C)c2)cc1.I.
What is the InChIKey of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is DWFJJMNGEAEOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4.HI/c1-4-24(5-2)15-18-11-9-17(10-12-18)14-22-20(21)23-19-8-6-7-16(3)13-19;/h6-13H,4-5,14-15H2,1-3H3,(H3,21,22,23);1H.
What are the key properties of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 452.38 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111036067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).