2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine

C15H23N5 — CID 111032826

IUPAC2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine
SMILESCC(C)(C)N/C(N)=N/CCCn1cnc2ccccc21
InChIInChI=1S/C15H23N5/c1-15(2,3)19-14(16)17-9-6-10-20-11-18-12-7-4-5-8-13(12)20/h4-5,7-8,11H,6,9-10H2,1-3H3,(H3,16,17,19)
InChIKeyQAPFZFGHKDPHDL-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.13
Rot. Bonds4

About 2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine

2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine (PubChem CID 111032826) has the molecular formula C15H23N5 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine.

Molecular Properties

Compound Name2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine
PubChem CID111032826
Molecular FormulaC15H23N5
Molecular Weight273.38 g/mol
Exact Mass273.20
IUPAC Name2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine
SMILESCC(C)(C)N/C(N)=N/CCCn1cnc2ccccc21
InChIInChI=1S/C15H23N5/c1-15(2,3)19-14(16)17-9-6-10-20-11-18-12-7-4-5-8-13(12)20/h4-5,7-8,11H,6,9-10H2,1-3H3,(H3,16,17,19)
InChIKeyQAPFZFGHKDPHDL-UHFFFAOYSA-N
XLogP2.13
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111032850
2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine
CID 136700074
2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine
CID 111032840
2-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111032862
3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate
CID 134202281
2-[3-(benzimidazol-1-yl)propyl]-1-cyclopropyl-1-methylguanidine
CID 110029560
N'-[3-(benzimidazol-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111032891
2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111597758
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
1-tert-butyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111033394
N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956388
bis(1-butylbenzimidazole);ethane
CID 142164287

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine?
The IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine (CID 111032826) is 2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine.
What is the SMILES notation for 2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine?
The canonical SMILES for 2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine is CC(C)(C)N/C(N)=N/CCCn1cnc2ccccc21.
What is the InChIKey of 2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine?
The InChIKey is QAPFZFGHKDPHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5/c1-15(2,3)19-14(16)17-9-6-10-20-11-18-12-7-4-5-8-13(12)20/h4-5,7-8,11H,6,9-10H2,1-3H3,(H3,16,17,19).
What are the key properties of 2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine?
2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine has a molecular weight of 273.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine is sourced from PubChem (CID 111032826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).