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

C23H30IN5 — CID 111172490

IUPAC1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(Cn2ccnc2)c1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C23H29N5.HI/c1-19(11-12-20-7-4-3-5-8-20)27-23(24-2)26-16-21-9-6-10-22(15-21)17-28-14-13-25-18-28;/h3-10,13-15,18-19H,11-12,16-17H2,1-2H3,(H2,24,26,27);1H
InChIKeyMIUAFNQYLUKAMW-UHFFFAOYSA-N
MW503.43 g/mol
LogP4.24
Rot. Bonds8

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

1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111172490) has the molecular formula C23H30IN5 and a molecular weight of 503.43 g/mol. Its IUPAC name is 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111172490
Molecular FormulaC23H30IN5
Molecular Weight503.43 g/mol
Exact Mass503.15
IUPAC Name1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(Cn2ccnc2)c1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C23H29N5.HI/c1-19(11-12-20-7-4-3-5-8-20)27-23(24-2)26-16-21-9-6-10-22(15-21)17-28-14-13-25-18-28;/h3-10,13-15,18-19H,11-12,16-17H2,1-2H3,(H2,24,26,27);1H
InChIKeyMIUAFNQYLUKAMW-UHFFFAOYSA-N
XLogP4.24
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 54.24
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-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110947942
1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110997804
1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 110997805
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971855
1-[(4-chlorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111131939
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357533
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172132
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939355
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192192
1-[2-(furan-2-yl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111353507
1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111853561
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235126

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111172490) is 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is C/N=C(/NCc1cccc(Cn2ccnc2)c1)NC(C)CCc1ccccc1.I.
What is the InChIKey of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is MIUAFNQYLUKAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5.HI/c1-19(11-12-20-7-4-3-5-8-20)27-23(24-2)26-16-21-9-6-10-22(15-21)17-28-14-13-25-18-28;/h3-10,13-15,18-19H,11-12,16-17H2,1-2H3,(H2,24,26,27);1H.
What are the key properties of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111172490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).