2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide

C19H27IN4 — CID 111029219

IUPAC2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CC(Cc2ccccc2)N(C)C)c1.I
InChIInChI=1S/C19H26N4.HI/c1-15-8-7-11-17(12-15)22-19(20)21-14-18(23(2)3)13-16-9-5-4-6-10-16;/h4-12,18H,13-14H2,1-3H3,(H3,20,21,22);1H
InChIKeyKMKOSQLIBCSWBD-UHFFFAOYSA-N
MW438.36 g/mol
LogP3.51
Rot. Bonds6

About 2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide

2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 111029219) has the molecular formula C19H27IN4 and a molecular weight of 438.36 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID111029219
Molecular FormulaC19H27IN4
Molecular Weight438.36 g/mol
Exact Mass438.13
IUPAC Name2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CC(Cc2ccccc2)N(C)C)c1.I
InChIInChI=1S/C19H26N4.HI/c1-15-8-7-11-17(12-15)22-19(20)21-14-18(23(2)3)13-16-9-5-4-6-10-16;/h4-12,18H,13-14H2,1-3H3,(H3,20,21,22);1H
InChIKeyKMKOSQLIBCSWBD-UHFFFAOYSA-N
XLogP3.51
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 53.51
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-(dimethylamino)-3-phenylpropyl]-1-(4-methylphenyl)guanidine
CID 111029250
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine
CID 111029292
2-[2-(diethylamino)-3-phenylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111055254
2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine
CID 111600356
1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053610
1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide
CID 111029287
2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111810325
2-[2-(3-methylphenyl)propyl]-1-phenylguanidine
CID 111459323
2-(2-hydroxy-3-phenylpropyl)-1-phenylguanidine;hydroiodide
CID 111099855
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111033118

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide (CID 111029219) is 2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide is Cc1cccc(N/C(N)=N/CC(Cc2ccccc2)N(C)C)c1.I.
What is the InChIKey of 2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is KMKOSQLIBCSWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4.HI/c1-15-8-7-11-17(12-15)22-19(20)21-14-18(23(2)3)13-16-9-5-4-6-10-16;/h4-12,18H,13-14H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide?
2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 438.36 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111029219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).