1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide

C20H29IN4 — CID 111043145

IUPAC1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCCc1cccnc1.I
InChIInChI=1S/C20H28N4.HI/c1-3-4-13-22-20(23-14-11-18-6-5-12-21-15-18)24-16-19-9-7-17(2)8-10-19;/h5-10,12,15H,3-4,11,13-14,16H2,1-2H3,(H2,22,23,24);1H
InChIKeyDDURQICJVSZUEJ-UHFFFAOYSA-N
MW452.38 g/mol
LogP4.09
Rot. Bonds8

About 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide

1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide (PubChem CID 111043145) has the molecular formula C20H29IN4 and a molecular weight of 452.38 g/mol. Its IUPAC name is 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
PubChem CID111043145
Molecular FormulaC20H29IN4
Molecular Weight452.38 g/mol
Exact Mass452.14
IUPAC Name1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCCc1cccnc1.I
InChIInChI=1S/C20H28N4.HI/c1-3-4-13-22-20(23-14-11-18-6-5-12-21-15-18)24-16-19-9-7-17(2)8-10-19;/h5-10,12,15H,3-4,11,13-14,16H2,1-2H3,(H2,22,23,24);1H
InChIKeyDDURQICJVSZUEJ-UHFFFAOYSA-N
XLogP4.09
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-ethyl-3-(2-pyridin-3-ylethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421029
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111592156
1-ethyl-3-(2-pyridin-3-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871604
1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine
CID 116512548
1-ethyl-2-[2-(4-methylphenyl)propyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111622618
1-ethyl-3-(2-pyridin-3-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871605
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111203082
1-ethyl-2-(3-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111200249
1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111466134
2-(3-butoxypropyl)-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111240907
1-ethyl-3-(2-pyridin-3-ylethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377667
1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111046619

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide (CID 111043145) is 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide is CCCCN/C(=N\Cc1ccc(C)cc1)NCCc1cccnc1.I.
What is the InChIKey of 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The InChIKey is DDURQICJVSZUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4.HI/c1-3-4-13-22-20(23-14-11-18-6-5-12-21-15-18)24-16-19-9-7-17(2)8-10-19;/h5-10,12,15H,3-4,11,13-14,16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide has a molecular weight of 452.38 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111043145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).