1-butyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

C16H25N5 — CID 111030936

IUPAC1-butyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESCCCCN/C(N)=N/CCCn1c(C)nc2ccccc21
InChIInChI=1S/C16H25N5/c1-3-4-10-18-16(17)19-11-7-12-21-13(2)20-14-8-5-6-9-15(14)21/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H3,17,18,19)
InChIKeyIPDKRABAIWCVKS-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.44
Rot. Bonds7

About 1-butyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

1-butyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111030936) has the molecular formula C16H25N5 and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-butyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
PubChem CID111030936
Molecular FormulaC16H25N5
Molecular Weight287.41 g/mol
Exact Mass287.21
IUPAC Name1-butyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
SMILESCCCCN/C(N)=N/CCCn1c(C)nc2ccccc21
InChIInChI=1S/C16H25N5/c1-3-4-10-18-16(17)19-11-7-12-21-13(2)20-14-8-5-6-9-15(14)21/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H3,17,18,19)
InChIKeyIPDKRABAIWCVKS-UHFFFAOYSA-N
XLogP2.44
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.44
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-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-prop-2-enylguanidine
CID 136700060
2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111150183
ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate
CID 110292029
1-ethyl-3-(2-hydroxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352894
1-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111034408
1-(1-methoxypropan-2-yl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111031011
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111499613
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626502
1-(3,4-dimethylphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111034361
1-[4-(diethylamino)butyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352984
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353096
1-(3,4-dimethylphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111034360

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The IUPAC name of 1-butyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111030936) is 1-butyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-butyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-butyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is CCCCN/C(N)=N/CCCn1c(C)nc2ccccc21.
What is the InChIKey of 1-butyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
The InChIKey is IPDKRABAIWCVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5/c1-3-4-10-18-16(17)19-11-7-12-21-13(2)20-14-8-5-6-9-15(14)21/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H3,17,18,19).
What are the key properties of 1-butyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?
1-butyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 287.41 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111030936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).