2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine

C19H23N5O2 — CID 111032850

IUPAC2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCCn2cnc3ccccc32)cc1OC
InChIInChI=1S/C19H23N5O2/c1-25-17-9-8-14(12-18(17)26-2)23-19(20)21-10-5-11-24-13-22-15-6-3-4-7-16(15)24/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H3,20,21,23)
InChIKeyGKIVHZHBVKZAQO-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.87
Rot. Bonds7

About 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine

2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine (PubChem CID 111032850) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine
PubChem CID111032850
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCCn2cnc3ccccc32)cc1OC
InChIInChI=1S/C19H23N5O2/c1-25-17-9-8-14(12-18(17)26-2)23-19(20)21-10-5-11-24-13-22-15-6-3-4-7-16(15)24/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H3,20,21,23)
InChIKeyGKIVHZHBVKZAQO-UHFFFAOYSA-N
XLogP2.87
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.87
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

2-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111032862
3-(benzimidazol-1-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 36842808
1-[3-(benzimidazol-1-yl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 11501573
2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine
CID 111032826
1-(3,4-dimethoxyphenyl)-2-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111083550
1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111803567
2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine
CID 111032840
2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119118210
2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine
CID 136700074
1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 16994969
1-(3,4-dimethoxyphenyl)-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111029939
1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111098494

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine (CID 111032850) is 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine is COc1ccc(N/C(N)=N/CCCn2cnc3ccccc32)cc1OC.
What is the InChIKey of 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine?
The InChIKey is GKIVHZHBVKZAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-25-17-9-8-14(12-18(17)26-2)23-19(20)21-10-5-11-24-13-22-15-6-3-4-7-16(15)24/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H3,20,21,23).
What are the key properties of 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine?
2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine has a molecular weight of 353.43 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111032850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).