1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine

C18H27N5 — CID 111129345

IUPAC1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C18H27N5/c1-3-4-5-10-21-18(19-2)22-13-16-6-8-17(9-7-16)14-23-12-11-20-15-23/h6-9,11-12,15H,3-5,10,13-14H2,1-2H3,(H2,19,21,22)
InChIKeyVRXNHWSUIUEQHB-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.79
Rot. Bonds8

About 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine

1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine (PubChem CID 111129345) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine.

Molecular Properties

Compound Name1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine
PubChem CID111129345
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C18H27N5/c1-3-4-5-10-21-18(19-2)22-13-16-6-8-17(9-7-16)14-23-12-11-20-15-23/h6-9,11-12,15H,3-5,10,13-14H2,1-2H3,(H2,19,21,22)
InChIKeyVRXNHWSUIUEQHB-UHFFFAOYSA-N
XLogP2.79
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.79
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-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111693420
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110916065
1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111891075
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111310940
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341837
1-(3-imidazol-1-ylpropyl)-2-methyl-3-nonylguanidine
CID 111386093
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111846534
1-tert-butyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110965951
1-[(2-ethoxyphenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111881073
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373438
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360417
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111372206

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine?
The IUPAC name of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine (CID 111129345) is 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine.
What is the SMILES notation for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine?
The canonical SMILES for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine is CCCCCN/C(=N\C)NCc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine?
The InChIKey is VRXNHWSUIUEQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-3-4-5-10-21-18(19-2)22-13-16-6-8-17(9-7-16)14-23-12-11-20-15-23/h6-9,11-12,15H,3-5,10,13-14H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine?
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine has a molecular weight of 313.45 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine is sourced from PubChem (CID 111129345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).