1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide

C23H30IN5 — CID 110957833

IUPAC1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Cn2cnc3ccccc32)cc1)NC1CCCCC1.I
InChIInChI=1S/C23H29N5.HI/c1-24-23(27-20-7-3-2-4-8-20)25-15-18-11-13-19(14-12-18)16-28-17-26-21-9-5-6-10-22(21)28;/h5-6,9-14,17,20H,2-4,7-8,15-16H2,1H3,(H2,24,25,27);1H
InChIKeyDKLGFSODISUXPT-UHFFFAOYSA-N
MW503.43 g/mol
LogP4.70
Rot. Bonds5

About 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide

1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide (PubChem CID 110957833) has the molecular formula C23H30IN5 and a molecular weight of 503.43 g/mol. Its IUPAC name is 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
PubChem CID110957833
Molecular FormulaC23H30IN5
Molecular Weight503.43 g/mol
Exact Mass503.15
IUPAC Name1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Cn2cnc3ccccc32)cc1)NC1CCCCC1.I
InChIInChI=1S/C23H29N5.HI/c1-24-23(27-20-7-3-2-4-8-20)25-15-18-11-13-19(14-12-18)16-28-17-26-21-9-5-6-10-22(21)28;/h5-6,9-14,17,20H,2-4,7-8,15-16H2,1H3,(H2,24,25,27);1H
InChIKeyDKLGFSODISUXPT-UHFFFAOYSA-N
XLogP4.70
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 54.70
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

2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine
CID 110988468
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629431
1-cyclohexyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110958222
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111089258
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111612008
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189243
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111595776
1-[3-(benzimidazol-1-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
CID 110987006
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189244
tert-butyl N-[2-[[N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884459
1-cyclopentyl-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111790975
1-cyclohexyl-2-methyl-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968058

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide (CID 110957833) is 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(Cn2cnc3ccccc32)cc1)NC1CCCCC1.I.
What is the InChIKey of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide?
The InChIKey is DKLGFSODISUXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5.HI/c1-24-23(27-20-7-3-2-4-8-20)25-15-18-11-13-19(14-12-18)16-28-17-26-21-9-5-6-10-22(21)28;/h5-6,9-14,17,20H,2-4,7-8,15-16H2,1H3,(H2,24,25,27);1H.
What are the key properties of 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide?
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110957833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).