2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine

C20H31N5 — CID 111772758

IUPAC2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(\NCc1nccn1CC(C)C)NC(C)CCc1ccccc1
InChIInChI=1S/C20H31N5/c1-16(2)15-25-13-12-22-19(25)14-23-20(21-4)24-17(3)10-11-18-8-6-5-7-9-18/h5-9,12-13,16-17H,10-11,14-15H2,1-4H3,(H2,21,23,24)
InChIKeyYEXYKPNXUCVBKL-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.23
Rot. Bonds8

About 2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine

2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 111772758) has the molecular formula C20H31N5 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine
PubChem CID111772758
Molecular FormulaC20H31N5
Molecular Weight341.50 g/mol
Exact Mass341.26
IUPAC Name2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(\NCc1nccn1CC(C)C)NC(C)CCc1ccccc1
InChIInChI=1S/C20H31N5/c1-16(2)15-25-13-12-22-19(25)14-23-20(21-4)24-17(3)10-11-18-8-6-5-7-9-18/h5-9,12-13,16-17H,10-11,14-15H2,1-4H3,(H2,21,23,24)
InChIKeyYEXYKPNXUCVBKL-UHFFFAOYSA-N
XLogP3.23
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(5-methylhexan-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111773379
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111772827
2-methyl-1-(2-methylpropyl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111772918
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111773754
2-methyl-1-(2-methylpropyl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111772917
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172801
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111772700
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171988
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111774183
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172280
1-(furan-2-ylmethyl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111464885
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 109457594

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine (CID 111772758) is 2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine is C/N=C(\NCc1nccn1CC(C)C)NC(C)CCc1ccccc1.
What is the InChIKey of 2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is YEXYKPNXUCVBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5/c1-16(2)15-25-13-12-22-19(25)14-23-20(21-4)24-17(3)10-11-18-8-6-5-7-9-18/h5-9,12-13,16-17H,10-11,14-15H2,1-4H3,(H2,21,23,24).
What are the key properties of 2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine?
2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 341.50 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 111772758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).