1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine

C18H21N5O — CID 111824835

IUPAC1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine
SMILESCc1ccc(N/C(N)=N/CCn2c(=O)[nH]c3ccccc32)cc1C
InChIInChI=1S/C18H21N5O/c1-12-7-8-14(11-13(12)2)21-17(19)20-9-10-23-16-6-4-3-5-15(16)22-18(23)24/h3-8,11H,9-10H2,1-2H3,(H,22,24)(H3,19,20,21)
InChIKeyZMBVILHGGNITFD-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.37
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine

1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine (PubChem CID 111824835) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine
PubChem CID111824835
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine
SMILESCc1ccc(N/C(N)=N/CCn2c(=O)[nH]c3ccccc32)cc1C
InChIInChI=1S/C18H21N5O/c1-12-7-8-14(11-13(12)2)21-17(19)20-9-10-23-16-6-4-3-5-15(16)22-18(23)24/h3-8,11H,9-10H2,1-2H3,(H,22,24)(H3,19,20,21)
InChIKeyZMBVILHGGNITFD-UHFFFAOYSA-N
XLogP2.37
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111034361
1-(3,4-dimethylphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111034360
1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine
CID 111810630
1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine
CID 119120151
2-(2-methylprop-2-enyl)-1-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine
CID 111824841
1-(3,4-dimethylphenyl)-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111024605
1-cyclopropyl-1-methyl-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine
CID 110031501
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine
CID 111064170
N-(4-methyl-3-sulfamoylphenyl)-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 87002434
1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111074814
2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111062380
1-(3,4-dimethylphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046592

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine (CID 111824835) is 1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine is Cc1ccc(N/C(N)=N/CCn2c(=O)[nH]c3ccccc32)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine?
The InChIKey is ZMBVILHGGNITFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-12-7-8-14(11-13(12)2)21-17(19)20-9-10-23-16-6-4-3-5-15(16)22-18(23)24/h3-8,11H,9-10H2,1-2H3,(H,22,24)(H3,19,20,21).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine?
1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine has a molecular weight of 323.40 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine is sourced from PubChem (CID 111824835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).