1-(2-imidazol-1-ylethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

C18H25N7 — CID 111353120

IUPAC1-(2-imidazol-1-ylethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCCn1ccnc1
InChIInChI=1S/C18H25N7/c1-15-23-16-6-3-4-7-17(16)25(15)11-5-8-21-18(19-2)22-10-13-24-12-9-20-14-24/h3-4,6-7,9,12,14H,5,8,10-11,13H2,1-2H3,(H2,19,21,22)
InChIKeyLWIZKZOJIPMIBG-UHFFFAOYSA-N
MW339.45 g/mol
LogP1.80
Rot. Bonds7

About 1-(2-imidazol-1-ylethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

1-(2-imidazol-1-ylethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111353120) has the molecular formula C18H25N7 and a molecular weight of 339.45 g/mol. Its IUPAC name is 1-(2-imidazol-1-ylethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(2-imidazol-1-ylethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
PubChem CID111353120
Molecular FormulaC18H25N7
Molecular Weight339.45 g/mol
Exact Mass339.22
IUPAC Name1-(2-imidazol-1-ylethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCCn1ccnc1
InChIInChI=1S/C18H25N7/c1-15-23-16-6-3-4-7-17(16)25(15)11-5-8-21-18(19-2)22-10-13-24-12-9-20-14-24/h3-4,6-7,9,12,14H,5,8,10-11,13H2,1-2H3,(H2,19,21,22)
InChIKeyLWIZKZOJIPMIBG-UHFFFAOYSA-N
XLogP1.80
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352474
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593
1-[4-(diethylamino)butyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352325
1-[2-(tert-butylamino)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111766564
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methylpentyl)guanidine
CID 111942807
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110975119
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111352916
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide
CID 111353072
1-(2-ethoxyethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352033
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111351571
N-[3-[[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111353071
1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198866

Frequently Asked Questions

What is the IUPAC name of 1-(2-imidazol-1-ylethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The IUPAC name of 1-(2-imidazol-1-ylethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111353120) is 1-(2-imidazol-1-ylethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(2-imidazol-1-ylethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-(2-imidazol-1-ylethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)NCCn1ccnc1.
What is the InChIKey of 1-(2-imidazol-1-ylethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The InChIKey is LWIZKZOJIPMIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7/c1-15-23-16-6-3-4-7-17(16)25(15)11-5-8-21-18(19-2)22-10-13-24-12-9-20-14-24/h3-4,6-7,9,12,14H,5,8,10-11,13H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-(2-imidazol-1-ylethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
1-(2-imidazol-1-ylethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 339.45 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imidazol-1-ylethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111353120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).