1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

C23H28IN5 — CID 111855673

IUPAC1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cn2ccnc2)cc1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C23H27N5.HI/c1-24-22(27-17-23(11-12-23)21-5-3-2-4-6-21)26-15-19-7-9-20(10-8-19)16-28-14-13-25-18-28;/h2-10,13-14,18H,11-12,15-17H2,1H3,(H2,24,26,27);1H
InChIKeyUBTQFHGLLWHCCI-UHFFFAOYSA-N
MW501.42 g/mol
LogP3.95
Rot. Bonds7

About 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide

1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111855673) has the molecular formula C23H28IN5 and a molecular weight of 501.42 g/mol. Its IUPAC name is 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111855673
Molecular FormulaC23H28IN5
Molecular Weight501.42 g/mol
Exact Mass501.14
IUPAC Name1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cn2ccnc2)cc1)NCC1(c2ccccc2)CC1.I
InChIInChI=1S/C23H27N5.HI/c1-24-22(27-17-23(11-12-23)21-5-3-2-4-6-21)26-15-19-7-9-20(10-8-19)16-28-14-13-25-18-28;/h2-10,13-14,18H,11-12,15-17H2,1H3,(H2,24,26,27);1H
InChIKeyUBTQFHGLLWHCCI-UHFFFAOYSA-N
XLogP3.95
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 53.95
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855674
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110916065
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111855952
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360417
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856666
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-methyl-2-phenylpropyl)guanidine
CID 111948111
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375229
1-tert-butyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110965951
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216017
2-methyl-1-[(4-phenyloxan-4-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394316
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111855673) is 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(Cn2ccnc2)cc1)NCC1(c2ccccc2)CC1.I.
What is the InChIKey of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is UBTQFHGLLWHCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5.HI/c1-24-22(27-17-23(11-12-23)21-5-3-2-4-6-21)26-15-19-7-9-20(10-8-19)16-28-14-13-25-18-28;/h2-10,13-14,18H,11-12,15-17H2,1H3,(H2,24,26,27);1H.
What are the key properties of 1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide?
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 501.42 g/mol, XLogP of 3.95, 7 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-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111855673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).