methyl-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyanamide

C11H12N4O — CID 117043544

IUPACmethyl-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyanamide
SMILESCN(C#N)CCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C11H12N4O/c1-15(7-12)5-4-8-2-3-9-10(6-8)14-11(16)13-9/h2-3,6H,4-5H2,1H3,(H2,13,14,16)
InChIKeyDNKHHLITMZZUAD-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.81
Rot. Bonds3

About methyl-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyanamide

methyl-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyanamide (PubChem CID 117043544) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyanamide.

Molecular Properties

Compound Namemethyl-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyanamide
PubChem CID117043544
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Namemethyl-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyanamide
SMILESCN(C#N)CCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C11H12N4O/c1-15(7-12)5-4-8-2-3-9-10(6-8)14-11(16)13-9/h2-3,6H,4-5H2,1H3,(H2,13,14,16)
InChIKeyDNKHHLITMZZUAD-UHFFFAOYSA-N
XLogP0.81
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-methyl-N-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]acetamide
CID 115162212
2,2-dimethyl-3-[methyl-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]amino]propanenitrile
CID 115234145
5-[2-[3-aminobutyl(methyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 115199666
1-cyano-N-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]formamide
CID 115172542
3-cyano-N-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide
CID 115173887
N,N-dimethyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 22745185
N,N-dimethyl-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)methanesulfonamide
CID 22745222
4-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanenitrile
CID 115231960
methyl-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyanamide
CID 117043536
5-(4-chlorobutyl)-1,3-dihydrobenzimidazol-2-one
CID 87983574
methyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide
CID 117043553
5-[[methyl(4-oxopentyl)amino]methyl]-1,3-dihydrobenzimidazol-2-one
CID 115236618

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyanamide?
The IUPAC name of methyl-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyanamide (CID 117043544) is methyl-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyanamide.
What is the SMILES notation for methyl-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyanamide?
The canonical SMILES for methyl-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyanamide is CN(C#N)CCc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of methyl-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyanamide?
The InChIKey is DNKHHLITMZZUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-15(7-12)5-4-8-2-3-9-10(6-8)14-11(16)13-9/h2-3,6H,4-5H2,1H3,(H2,13,14,16).
What are the key properties of methyl-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyanamide?
methyl-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyanamide has a molecular weight of 216.24 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyanamide is sourced from PubChem (CID 117043544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).