1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide

C20H25IN4 — CID 111659780

IUPAC1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C#N)cc1)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C20H24N4.HI/c1-15-5-4-6-19(11-15)16(2)13-23-20(22-3)24-14-18-9-7-17(12-21)8-10-18;/h4-11,16H,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyDUVILAIGEMRJSW-UHFFFAOYSA-N
MW448.35 g/mol
LogP3.95
Rot. Bonds5

About 1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide

1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111659780) has the molecular formula C20H25IN4 and a molecular weight of 448.35 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
PubChem CID111659780
Molecular FormulaC20H25IN4
Molecular Weight448.35 g/mol
Exact Mass448.11
IUPAC Name1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C#N)cc1)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C20H24N4.HI/c1-15-5-4-6-19(11-15)16(2)13-23-20(22-3)24-14-18-9-7-17(12-21)8-10-18;/h4-11,16H,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyDUVILAIGEMRJSW-UHFFFAOYSA-N
XLogP3.95
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.95
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

1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659647
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111660001
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111660196
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659420
3-[[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111659277
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 110953981
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659621
1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243394
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659103
1-[(6-methoxy-2-pyridinyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659269
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine
CID 110953982
1-[(4-cyanophenyl)methyl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111681671

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (CID 111659780) is 1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(C#N)cc1)NCC(C)c1cccc(C)c1.I.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is DUVILAIGEMRJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4.HI/c1-15-5-4-6-19(11-15)16(2)13-23-20(22-3)24-14-18-9-7-17(12-21)8-10-18;/h4-11,16H,13-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111659780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).