2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C25H35IN6 — CID 111411538

IUPAC2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCn1c(C)nc2ccccc21)NCc1ccc(CN2CCCCC2)cc1.I
InChIInChI=1S/C25H34N6.HI/c1-20-29-23-8-4-5-9-24(23)31(20)17-14-27-25(26-2)28-18-21-10-12-22(13-11-21)19-30-15-6-3-7-16-30;/h4-5,8-13H,3,6-7,14-19H2,1-2H3,(H2,26,27,28);1H
InChIKeyDXYIYTMYDSKNAD-UHFFFAOYSA-N
MW546.50 g/mol
LogP4.31
Rot. Bonds7

About 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111411538) has the molecular formula C25H35IN6 and a molecular weight of 546.50 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111411538
Molecular FormulaC25H35IN6
Molecular Weight546.50 g/mol
Exact Mass546.20
IUPAC Name2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCn1c(C)nc2ccccc21)NCc1ccc(CN2CCCCC2)cc1.I
InChIInChI=1S/C25H34N6.HI/c1-20-29-23-8-4-5-9-24(23)31(20)17-14-27-25(26-2)28-18-21-10-12-22(13-11-21)19-30-15-6-3-7-16-30;/h4-5,8-13H,3,6-7,14-19H2,1-2H3,(H2,26,27,28);1H
InChIKeyDXYIYTMYDSKNAD-UHFFFAOYSA-N
XLogP4.31
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.50
LogP ≤ 54.31
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111411538) is 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCCn1c(C)nc2ccccc21)NCc1ccc(CN2CCCCC2)cc1.I.
What is the InChIKey of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DXYIYTMYDSKNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6.HI/c1-20-29-23-8-4-5-9-24(23)31(20)17-14-27-25(26-2)28-18-21-10-12-22(13-11-21)19-30-15-6-3-7-16-30;/h4-5,8-13H,3,6-7,14-19H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 546.50 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111411538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).