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

C25H25N5 — CID 111090735

IUPAC2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/Cc2ccccc2-c2ccc(Cn3ccnc3)cc2)c1
InChIInChI=1S/C25H25N5/c1-19-5-4-7-23(15-19)29-25(26)28-16-22-6-2-3-8-24(22)21-11-9-20(10-12-21)17-30-14-13-27-18-30/h2-15,18H,16-17H2,1H3,(H3,26,28,29)
InChIKeyNOTUGQLUHGODPU-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.83
Rot. Bonds6

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

2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine (PubChem CID 111090735) has the molecular formula C25H25N5 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine
PubChem CID111090735
Molecular FormulaC25H25N5
Molecular Weight395.51 g/mol
Exact Mass395.21
IUPAC Name2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/Cc2ccccc2-c2ccc(Cn3ccnc3)cc2)c1
InChIInChI=1S/C25H25N5/c1-19-5-4-7-23(15-19)29-25(26)28-16-22-6-2-3-8-24(22)21-11-9-20(10-12-21)17-30-14-13-27-18-30/h2-15,18H,16-17H2,1H3,(H3,26,28,29)
InChIKeyNOTUGQLUHGODPU-UHFFFAOYSA-N
XLogP4.83
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111064053
1-(3-chloro-4-methoxyphenyl)-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111090791
2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111090732
1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111064098
1-(3,4-dimethylphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111081526
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225934
1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 110965621
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111850271
2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111088438
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474398
2-[(2-methoxy-3-pyridinyl)methyl]-1-(3-methylphenyl)guanidine
CID 111050604
1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine
CID 111877411

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine (CID 111090735) is 2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/Cc2ccccc2-c2ccc(Cn3ccnc3)cc2)c1.
What is the InChIKey of 2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine?
The InChIKey is NOTUGQLUHGODPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5/c1-19-5-4-7-23(15-19)29-25(26)28-16-22-6-2-3-8-24(22)21-11-9-20(10-12-21)17-30-14-13-27-18-30/h2-15,18H,16-17H2,1H3,(H3,26,28,29).
What are the key properties of 2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine?
2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine has a molecular weight of 395.51 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 111090735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).