1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine

C20H31N5 — CID 109465046

IUPAC1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
SMILESCCc1ccc(C(C)(C)CN/C(=N/C)NCCCn2ccnc2)cc1
InChIInChI=1S/C20H31N5/c1-5-17-7-9-18(10-8-17)20(2,3)15-24-19(21-4)23-11-6-13-25-14-12-22-16-25/h7-10,12,14,16H,5-6,11,13,15H2,1-4H3,(H2,21,23,24)
InChIKeyGUNSRMBNLSGLFM-UHFFFAOYSA-N
MW341.50 g/mol
LogP2.98
Rot. Bonds8

About 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine

1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine (PubChem CID 109465046) has the molecular formula C20H31N5 and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
PubChem CID109465046
Molecular FormulaC20H31N5
Molecular Weight341.50 g/mol
Exact Mass341.26
IUPAC Name1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
SMILESCCc1ccc(C(C)(C)CN/C(=N/C)NCCCn2ccnc2)cc1
InChIInChI=1S/C20H31N5/c1-5-17-7-9-18(10-8-17)20(2,3)15-24-19(21-4)23-11-6-13-25-14-12-22-16-25/h7-10,12,14,16H,5-6,11,13,15H2,1-4H3,(H2,21,23,24)
InChIKeyGUNSRMBNLSGLFM-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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

1-(3-imidazol-1-ylpropyl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295372
1-(3-imidazol-1-ylpropyl)-2-methyl-3-nonylguanidine
CID 111386093
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135289
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]-2-methylguanidine
CID 109465250
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948111
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135288
1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine
CID 109465078
1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111853238
1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421173
1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974967
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905049
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109465098

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The IUPAC name of 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine (CID 109465046) is 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine is CCc1ccc(C(C)(C)CN/C(=N/C)NCCCn2ccnc2)cc1.
What is the InChIKey of 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The InChIKey is GUNSRMBNLSGLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5/c1-5-17-7-9-18(10-8-17)20(2,3)15-24-19(21-4)23-11-6-13-25-14-12-22-16-25/h7-10,12,14,16H,5-6,11,13,15H2,1-4H3,(H2,21,23,24).
What are the key properties of 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine has a molecular weight of 341.50 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine is sourced from PubChem (CID 109465046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).