3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine

C22H27N5O — CID 111273377

IUPAC3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
SMILESC/N=C(/NCc1ccc(Cn2ccnc2)cc1)N(C)CCOc1ccccc1
InChIInChI=1S/C22H27N5O/c1-23-22(26(2)14-15-28-21-6-4-3-5-7-21)25-16-19-8-10-20(11-9-19)17-27-13-12-24-18-27/h3-13,18H,14-17H2,1-2H3,(H,23,25)
InChIKeySDIXEDSCGJETLN-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.02
Rot. Bonds8

About 3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine

3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine (PubChem CID 111273377) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
PubChem CID111273377
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
SMILESC/N=C(/NCc1ccc(Cn2ccnc2)cc1)N(C)CCOc1ccccc1
InChIInChI=1S/C22H27N5O/c1-23-22(26(2)14-15-28-21-6-4-3-5-7-21)25-16-19-8-10-20(11-9-19)17-27-13-12-24-18-27/h3-13,18H,14-17H2,1-2H3,(H,23,25)
InChIKeySDIXEDSCGJETLN-UHFFFAOYSA-N
XLogP3.02
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-benzyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110951259
3-[(2-imidazol-1-ylphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111274183
3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286769
3-[(4-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273776
4-[[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111274343
1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenoxyethyl)guanidine
CID 111274169
1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274208
1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274098
3-[(3-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273598
1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111273217
1,2-dimethyl-1-(2-phenoxyethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111273421
3-[[3-(2-methoxyethoxy)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273332

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine?
The IUPAC name of 3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine (CID 111273377) is 3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine?
The canonical SMILES for 3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine is C/N=C(/NCc1ccc(Cn2ccnc2)cc1)N(C)CCOc1ccccc1.
What is the InChIKey of 3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine?
The InChIKey is SDIXEDSCGJETLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-23-22(26(2)14-15-28-21-6-4-3-5-7-21)25-16-19-8-10-20(11-9-19)17-27-13-12-24-18-27/h3-13,18H,14-17H2,1-2H3,(H,23,25).
What are the key properties of 3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine?
3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine has a molecular weight of 377.49 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111273377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).