2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C18H28IN5O — CID 111138008

IUPAC2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCC1CCCO1.I
InChIInChI=1S/C18H27N5O.HI/c1-14-22-16-8-3-4-9-17(16)23(14)11-6-10-20-18(19-2)21-13-15-7-5-12-24-15;/h3-4,8-9,15H,5-7,10-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyOEBIIDMKSFSDLH-UHFFFAOYSA-N
MW457.36 g/mol
LogP2.70
Rot. Bonds6

About 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111138008) has the molecular formula C18H28IN5O and a molecular weight of 457.36 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111138008
Molecular FormulaC18H28IN5O
Molecular Weight457.36 g/mol
Exact Mass457.13
IUPAC Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCC1CCCO1.I
InChIInChI=1S/C18H27N5O.HI/c1-14-22-16-8-3-4-9-17(16)23(14)11-6-10-20-18(19-2)21-13-15-7-5-12-24-15;/h3-4,8-9,15H,5-7,10-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyOEBIIDMKSFSDLH-UHFFFAOYSA-N
XLogP2.70
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137509
N,N-dimethyl-2-[[[3-(2-methylbenzimidazol-1-yl)propylamino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111651653
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111352595
1-cyclohexyl-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 110958689
1-[2-(tert-butylamino)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111766564
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139817
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111352828
N-[2-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111351936
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111353071
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111353062
2-methyl-1-[3-(oxolan-2-yl)propyl]benzimidazole
CID 79762204

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111138008) is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCCn1c(C)nc2ccccc21)NCC1CCCO1.I.
What is the InChIKey of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is OEBIIDMKSFSDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.HI/c1-14-22-16-8-3-4-9-17(16)23(14)11-6-10-20-18(19-2)21-13-15-7-5-12-24-15;/h3-4,8-9,15H,5-7,10-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111138008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).