1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine

C21H33N5 — CID 111464850

IUPAC1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCCCCn1ccnc1C
InChIInChI=1S/C21H33N5/c1-4-5-12-23-21(25-17-20-10-8-18(2)9-11-20)24-13-6-7-15-26-16-14-22-19(26)3/h8-11,14,16H,4-7,12-13,15,17H2,1-3H3,(H2,23,24,25)
InChIKeyOOSWVKAPDISPQM-UHFFFAOYSA-N
MW355.53 g/mol
LogP3.82
Rot. Bonds10

About 1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine

1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine (PubChem CID 111464850) has the molecular formula C21H33N5 and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine
PubChem CID111464850
Molecular FormulaC21H33N5
Molecular Weight355.53 g/mol
Exact Mass355.27
IUPAC Name1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCCCCn1ccnc1C
InChIInChI=1S/C21H33N5/c1-4-5-12-23-21(25-17-20-10-8-18(2)9-11-20)24-13-6-7-15-26-16-14-22-19(26)3/h8-11,14,16H,4-7,12-13,15,17H2,1-3H3,(H2,23,24,25)
InChIKeyOOSWVKAPDISPQM-UHFFFAOYSA-N
XLogP3.82
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111774055
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenylpropyl)guanidine
CID 111773266
1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine
CID 116512548
1-ethyl-2-[(4-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111244883
1-ethyl-2-(2-ethylhexyl)-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111772081
1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111466134
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983062
1-ethyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-(3-phenoxypropyl)guanidine
CID 111776992
1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111043145
1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111046619
1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081473
1-butyl-3-[(4-methylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111049066

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine (CID 111464850) is 1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine is CCCCN/C(=N\Cc1ccc(C)cc1)NCCCCn1ccnc1C.
What is the InChIKey of 1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine?
The InChIKey is OOSWVKAPDISPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5/c1-4-5-12-23-21(25-17-20-10-8-18(2)9-11-20)24-13-6-7-15-26-16-14-22-19(26)3/h8-11,14,16H,4-7,12-13,15,17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine?
1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine has a molecular weight of 355.53 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111464850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).