2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine

C14H19N5 — CID 136700074

IUPAC2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCCn1cnc2ccccc21
InChIInChI=1S/C14H19N5/c1-2-8-16-14(15)17-9-5-10-19-11-18-12-6-3-4-7-13(12)19/h2-4,6-7,11H,1,5,8-10H2,(H3,15,16,17)
InChIKeyHPZANMGJOBKBOJ-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.52
Rot. Bonds6

About 2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine

2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine (PubChem CID 136700074) has the molecular formula C14H19N5 and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine
PubChem CID136700074
Molecular FormulaC14H19N5
Molecular Weight257.34 g/mol
Exact Mass257.16
IUPAC Name2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CCCn1cnc2ccccc21
InChIInChI=1S/C14H19N5/c1-2-8-16-14(15)17-9-5-10-19-11-18-12-6-3-4-7-13(12)19/h2-4,6-7,11H,1,5,8-10H2,(H3,15,16,17)
InChIKeyHPZANMGJOBKBOJ-UHFFFAOYSA-N
XLogP1.52
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine
CID 111032826
2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine
CID 111032840
2-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-prop-2-enylguanidine
CID 136700060
2-[4-(2-oxo-1-pyridinyl)butyl]-1-prop-2-enylguanidine
CID 136700156
2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111032850
2-[3-(benzimidazol-1-yl)propyl]-1-cyclopropyl-1-methylguanidine
CID 110029560
2-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111032862
N'-[3-(benzimidazol-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111032891
N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956388
2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111597758
3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate
CID 134202281
4-acetyl-N'-[3-(benzimidazol-1-yl)propyl]-N-ethylpiperazine-1-carboximidamide
CID 110963601

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine?
The IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine (CID 136700074) is 2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine.
What is the SMILES notation for 2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine?
The canonical SMILES for 2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine is C=CCN/C(N)=N/CCCn1cnc2ccccc21.
What is the InChIKey of 2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine?
The InChIKey is HPZANMGJOBKBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5/c1-2-8-16-14(15)17-9-5-10-19-11-18-12-6-3-4-7-13(12)19/h2-4,6-7,11H,1,5,8-10H2,(H3,15,16,17).
What are the key properties of 2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine?
2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine has a molecular weight of 257.34 g/mol, XLogP of 1.52, 6 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-prop-2-enylguanidine is sourced from PubChem (CID 136700074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).