2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine

C20H23N5O — CID 111597758

IUPAC2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESN/C(=N\CCCn1cnc2ccccc21)NC1CCOc2ccccc21
InChIInChI=1S/C20H23N5O/c21-20(24-16-10-13-26-19-9-4-1-6-15(16)19)22-11-5-12-25-14-23-17-7-2-3-8-18(17)25/h1-4,6-9,14,16H,5,10-13H2,(H3,21,22,24)
InChIKeyHDHKPTKPMKUASR-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.85
Rot. Bonds5

About 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine

2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (PubChem CID 111597758) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.

Molecular Properties

Compound Name2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
PubChem CID111597758
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
SMILESN/C(=N\CCCn1cnc2ccccc21)NC1CCOc2ccccc21
InChIInChI=1S/C20H23N5O/c21-20(24-16-10-13-26-19-9-4-1-6-15(16)19)22-11-5-12-25-14-23-17-7-2-3-8-18(17)25/h1-4,6-9,14,16H,5,10-13H2,(H3,21,22,24)
InChIKeyHDHKPTKPMKUASR-UHFFFAOYSA-N
XLogP2.85
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.85
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'}

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Related Compounds

2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 119140734
1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111817826
1-(3,4-dihydro-2H-chromen-4-yl)-2-pentylguanidine
CID 111597420
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111597779
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-pyrazol-1-ylethyl)guanidine
CID 119140884
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
1-(3,4-dihydro-2H-chromen-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 119146600
1-(3,4-dihydro-2H-chromen-4-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111598869
1-(3,4-dihydro-2H-chromen-4-yl)-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide
CID 119146620
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111597858
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 119151942
N-[2-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 119140657

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine (CID 111597758) is 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine.
What is the SMILES notation for 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The canonical SMILES for 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is N/C(=N\CCCn1cnc2ccccc21)NC1CCOc2ccccc21.
What is the InChIKey of 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
The InChIKey is HDHKPTKPMKUASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c21-20(24-16-10-13-26-19-9-4-1-6-15(16)19)22-11-5-12-25-14-23-17-7-2-3-8-18(17)25/h1-4,6-9,14,16H,5,10-13H2,(H3,21,22,24).
What are the key properties of 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine?
2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine has a molecular weight of 349.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine is sourced from PubChem (CID 111597758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).