2-(2-methylprop-2-enyl)-1-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine

C14H19N5O — CID 111824841

IUPAC2-(2-methylprop-2-enyl)-1-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine
SMILESC=C(C)C/N=C(\N)NCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C14H19N5O/c1-10(2)9-17-13(15)16-7-8-19-12-6-4-3-5-11(12)18-14(19)20/h3-6H,1,7-9H2,2H3,(H,18,20)(H3,15,16,17)
InChIKeyKJRTTZHXHOFCLR-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.81
Rot. Bonds5

About 2-(2-methylprop-2-enyl)-1-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine

2-(2-methylprop-2-enyl)-1-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine (PubChem CID 111824841) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine
PubChem CID111824841
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name2-(2-methylprop-2-enyl)-1-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine
SMILESC=C(C)C/N=C(\N)NCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C14H19N5O/c1-10(2)9-17-13(15)16-7-8-19-12-6-4-3-5-11(12)18-14(19)20/h3-6H,1,7-9H2,2H3,(H,18,20)(H3,15,16,17)
InChIKeyKJRTTZHXHOFCLR-UHFFFAOYSA-N
XLogP0.81
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.81
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-2-phenylacetamide
CID 110400739
1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine
CID 111824835
3-amino-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]cyclohexane-1-carboxamide
CID 119813057
phenyl N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]carbamate
CID 110400773
2-(2-methoxyphenoxy)-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]acetamide
CID 110400765
N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]ethanesulfonamide
CID 110400794
2-(dimethylamino)-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-2-phenylacetamide
CID 110610901
N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-3-phenylbutanamide
CID 110610902
6-(2-oxo-3H-benzimidazol-1-yl)hexylcarbamic acid
CID 21273383
(E)-3-(4-chlorophenyl)-2-methyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]prop-2-enamide
CID 110617575
1-cyclopropyl-1-methyl-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine
CID 110031501
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111821915

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine (CID 111824841) is 2-(2-methylprop-2-enyl)-1-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine is C=C(C)C/N=C(\N)NCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine?
The InChIKey is KJRTTZHXHOFCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-10(2)9-17-13(15)16-7-8-19-12-6-4-3-5-11(12)18-14(19)20/h3-6H,1,7-9H2,2H3,(H,18,20)(H3,15,16,17).
What are the key properties of 2-(2-methylprop-2-enyl)-1-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine?
2-(2-methylprop-2-enyl)-1-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine has a molecular weight of 273.34 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine is sourced from PubChem (CID 111824841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).