1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine

C23H29N5O — CID 111589518

IUPAC1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(C)c(OC)c1)NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C23H29N5O/c1-18-4-5-19(14-22(18)29-3)10-11-26-23(24-2)27-15-20-6-8-21(9-7-20)16-28-13-12-25-17-28/h4-9,12-14,17H,10-11,15-16H2,1-3H3,(H2,24,26,27)
InChIKeyAOIFIYFVUHMAKE-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.16
Rot. Bonds8

About 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine

1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine (PubChem CID 111589518) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
PubChem CID111589518
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(C)c(OC)c1)NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C23H29N5O/c1-18-4-5-19(14-22(18)29-3)10-11-26-23(24-2)27-15-20-6-8-21(9-7-20)16-28-13-12-25-17-28/h4-9,12-14,17H,10-11,15-16H2,1-3H3,(H2,24,26,27)
InChIKeyAOIFIYFVUHMAKE-UHFFFAOYSA-N
XLogP3.16
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.16
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-imidazol-1-ylethyl)-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589141
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111588768
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216017
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111846534
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111213512
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111589183
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357533
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111588892
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine
CID 111129345
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360417
methyl N-[4-[[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111589499
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111590027

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine (CID 111589518) is 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine is C/N=C(/NCCc1ccc(C)c(OC)c1)NCc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
The InChIKey is AOIFIYFVUHMAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-18-4-5-19(14-22(18)29-3)10-11-26-23(24-2)27-15-20-6-8-21(9-7-20)16-28-13-12-25-17-28/h4-9,12-14,17H,10-11,15-16H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine?
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine has a molecular weight of 391.52 g/mol, XLogP of 3.16, 8 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-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111589518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).