1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide

C19H27IN4 — CID 111790113

IUPAC1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(N(C)C)cc1C.I
InChIInChI=1S/C19H26N4.HI/c1-15-12-18(23(3)4)11-10-17(15)14-22-19(20-2)21-13-16-8-6-5-7-9-16;/h5-12H,13-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyMSHMRXJMIKFEBF-UHFFFAOYSA-N
MW438.36 g/mol
LogP3.54
Rot. Bonds5

About 1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide

1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111790113) has the molecular formula C19H27IN4 and a molecular weight of 438.36 g/mol. Its IUPAC name is 1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111790113
Molecular FormulaC19H27IN4
Molecular Weight438.36 g/mol
Exact Mass438.13
IUPAC Name1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(N(C)C)cc1C.I
InChIInChI=1S/C19H26N4.HI/c1-15-12-18(23(3)4)11-10-17(15)14-22-19(20-2)21-13-16-8-6-5-7-9-16;/h5-12H,13-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyMSHMRXJMIKFEBF-UHFFFAOYSA-N
XLogP3.54
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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

1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111797557
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790732
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111797127
1-[[4-(dimethylamino)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111636007
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111793206
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine
CID 111795103
1-[[3-(dimethylamino)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111267044
1-[[4-(dimethylamino)-2-methylphenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111793950
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine
CID 111797249
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135081
1-[[3-(dimethylamino)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218257
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856949

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide (CID 111790113) is 1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccccc1)NCc1ccc(N(C)C)cc1C.I.
What is the InChIKey of 1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is MSHMRXJMIKFEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4.HI/c1-15-12-18(23(3)4)11-10-17(15)14-22-19(20-2)21-13-16-8-6-5-7-9-16;/h5-12H,13-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide?
1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 438.36 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111790113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).