1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide

C26H36IN5O — CID 111709546

IUPAC1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1-c1ccc(Cn2ccnc2)cc1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C26H35N5O.HI/c1-26(2,3)24(32-5)17-30-25(27-4)29-16-22-8-6-7-9-23(22)21-12-10-20(11-13-21)18-31-15-14-28-19-31;/h6-15,19,24H,16-18H2,1-5H3,(H2,27,29,30);1H
InChIKeyAWXVKRVFJHXIAU-UHFFFAOYSA-N
MW561.51 g/mol
LogP4.94
Rot. Bonds8

About 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide

1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide (PubChem CID 111709546) has the molecular formula C26H36IN5O and a molecular weight of 561.51 g/mol. Its IUPAC name is 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
PubChem CID111709546
Molecular FormulaC26H36IN5O
Molecular Weight561.51 g/mol
Exact Mass561.20
IUPAC Name1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1-c1ccc(Cn2ccnc2)cc1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C26H35N5O.HI/c1-26(2,3)24(32-5)17-30-25(27-4)29-16-22-8-6-7-9-23(22)21-12-10-20(11-13-21)18-31-15-14-28-19-31;/h6-15,19,24H,16-18H2,1-5H3,(H2,27,29,30);1H
InChIKeyAWXVKRVFJHXIAU-UHFFFAOYSA-N
XLogP4.94
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.51
LogP ≤ 54.94
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'}, {'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]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978036
1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251598
1-[(3-fluorophenyl)methyl]-3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-2-methylguanidine
CID 111877411
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216017
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360417
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
CID 111709696
1-[(2-ethoxyphenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111881073
3-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methylamino]butan-2-ol
CID 167977937
1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111891075
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375229
1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 110965621

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide (CID 111709546) is 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccccc1-c1ccc(Cn2ccnc2)cc1)NCC(OC)C(C)(C)C.I.
What is the InChIKey of 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The InChIKey is AWXVKRVFJHXIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O.HI/c1-26(2,3)24(32-5)17-30-25(27-4)29-16-22-8-6-7-9-23(22)21-12-10-20(11-13-21)18-31-15-14-28-19-31;/h6-15,19,24H,16-18H2,1-5H3,(H2,27,29,30);1H.
What are the key properties of 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide has a molecular weight of 561.51 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111709546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).