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

C21H25N5O — CID 111216017

IUPAC1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(Cn2ccnc2)cc1)NCc1ccccc1OC
InChIInChI=1S/C21H25N5O/c1-22-21(25-14-19-5-3-4-6-20(19)27-2)24-13-17-7-9-18(10-8-17)15-26-12-11-23-16-26/h3-12,16H,13-15H2,1-2H3,(H2,22,24,25)
InChIKeyGWNBJSYCXBFOKT-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.81
Rot. Bonds7

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

1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111216017) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111216017
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(Cn2ccnc2)cc1)NCc1ccccc1OC
InChIInChI=1S/C21H25N5O/c1-22-21(25-14-19-5-3-4-6-20(19)27-2)24-13-17-7-9-18(10-8-17)15-26-12-11-23-16-26/h3-12,16H,13-15H2,1-2H3,(H2,22,24,25)
InChIKeyGWNBJSYCXBFOKT-UHFFFAOYSA-N
XLogP2.81
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
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-[(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-methylphenyl)methyl]guanidine
CID 111360417
1-[(2,5-difluorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111902398
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589518
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216961
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375229
1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251598
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110916065
1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111197666
1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974792
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948111
1-(2-imidazol-1-ylethyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340771

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (CID 111216017) is 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(Cn2ccnc2)cc1)NCc1ccccc1OC.
What is the InChIKey of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is GWNBJSYCXBFOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-22-21(25-14-19-5-3-4-6-20(19)27-2)24-13-17-7-9-18(10-8-17)15-26-12-11-23-16-26/h3-12,16H,13-15H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 363.47 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111216017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).