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

C24H32IN5 — CID 110978036

IUPAC1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCc1ccccc1-c1ccc(Cn2ccnc2)cc1.I
InChIInChI=1S/C24H31N5.HI/c1-19(2)12-13-27-24(25-3)28-16-22-6-4-5-7-23(22)21-10-8-20(9-11-21)17-29-15-14-26-18-29;/h4-11,14-15,18-19H,12-13,16-17H2,1-3H3,(H2,25,27,28);1H
InChIKeyAYLGEQRHDPNWBE-UHFFFAOYSA-N
MW517.46 g/mol
LogP4.93
Rot. Bonds8

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

1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 110978036) has the molecular formula C24H32IN5 and a molecular weight of 517.46 g/mol. Its IUPAC name is 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
PubChem CID110978036
Molecular FormulaC24H32IN5
Molecular Weight517.46 g/mol
Exact Mass517.17
IUPAC Name1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCc1ccccc1-c1ccc(Cn2ccnc2)cc1.I
InChIInChI=1S/C24H31N5.HI/c1-19(2)12-13-27-24(25-3)28-16-22-6-4-5-7-23(22)21-10-8-20(9-11-21)17-29-15-14-26-18-29;/h4-11,14-15,18-19H,12-13,16-17H2,1-3H3,(H2,25,27,28);1H
InChIKeyAYLGEQRHDPNWBE-UHFFFAOYSA-N
XLogP4.93
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 54.93
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-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974792
1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111709546
1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine
CID 111877411
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-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360417
3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methylamino]butan-2-ol
CID 167977937
1-[(2-ethoxyphenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111881073
2-methyl-1-(3-methylbutyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110979205
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216017
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225934
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375229
N-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-4-(methylamino)butanamide
CID 119869593

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (CID 110978036) is 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is C/N=C(\NCCC(C)C)NCc1ccccc1-c1ccc(Cn2ccnc2)cc1.I.
What is the InChIKey of 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is AYLGEQRHDPNWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5.HI/c1-19(2)12-13-27-24(25-3)28-16-22-6-4-5-7-23(22)21-10-8-20(9-11-21)17-29-15-14-26-18-29;/h4-11,14-15,18-19H,12-13,16-17H2,1-3H3,(H2,25,27,28);1H.
What are the key properties of 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110978036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).