ethyl 3-(7-methyl-2-oxo-3H-benzimidazol-1-yl)propanoate

C13H16N2O3 — CID 59497641

IUPACethyl 3-(7-methyl-2-oxo-3H-benzimidazol-1-yl)propanoate
SMILESCCOC(=O)CCn1c(=O)[nH]c2cccc(C)c21
InChIInChI=1S/C13H16N2O3/c1-3-18-11(16)7-8-15-12-9(2)5-4-6-10(12)14-13(15)17/h4-6H,3,7-8H2,1-2H3,(H,14,17)
InChIKeyKKAZIDRDBJNCDP-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.59
Rot. Bonds4

About ethyl 3-(7-methyl-2-oxo-3H-benzimidazol-1-yl)propanoate

ethyl 3-(7-methyl-2-oxo-3H-benzimidazol-1-yl)propanoate (PubChem CID 59497641) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 3-(7-methyl-2-oxo-3H-benzimidazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(7-methyl-2-oxo-3H-benzimidazol-1-yl)propanoate
PubChem CID59497641
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nameethyl 3-(7-methyl-2-oxo-3H-benzimidazol-1-yl)propanoate
SMILESCCOC(=O)CCn1c(=O)[nH]c2cccc(C)c21
InChIInChI=1S/C13H16N2O3/c1-3-18-11(16)7-8-15-12-9(2)5-4-6-10(12)14-13(15)17/h4-6H,3,7-8H2,1-2H3,(H,14,17)
InChIKeyKKAZIDRDBJNCDP-UHFFFAOYSA-N
XLogP1.59
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-(2-methylphenyl)acetamide
CID 664058
6-Methyl-1-[1-(tetrahydropyran-4-yl)-piperidin-4-yl]-1,3-dihydrobenzimidazol-2-one
CID 16123945
(3-Butoxycarbonylmethyl-6-methyl-2-oxo-2,3-dihydro-benzoimidazol-1-yl)-acetic acid butyl ester
CID 1900387
2-(3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-(3-methylphenyl)acetamide
CID 941856
Imidazo(4,5,1-jk)(1,4)benzodiazepine-6(7H)-propanoic acid, 1,2,4,5-tetrahydro-5-methyl-alpha-methylene-2-oxo-, ethyl ester
CID 452816
6-Acetyl-4,5,6,7-tetrahydro-5-methylimidazo(4,5,1-jk)(1,4)benzodiazepin-2(1H)-one
CID 452814
tert-Butyl 7-amino-2,3-dihydro-1H-indole-1-carboxylate
CID 53249814
6-(2-Isopropyloxyethyl)-4,5,6,7-tetrahydro-5-methylimidazo-(4,5,1-jk)(1,4)-benzodiazepin-2(1H)-one
CID 452847
4,5,6,7-Tetrahydro-5-methylimidazo(4,5,1-jk)(1,4)benzodiazepin-2-oxo-6-trans-2-butenoic acid methyl ester
CID 6451103
1,3-dimethyl-5-((2-morpholinoethylamino)methyl)-1H-benzo[d]imidazol-2(3H)-one
CID 6473290
5-[(2-Dimethylamino-ethylamino)-methyl]-1,3-dimethyl-1,3-dihydro-benzoimidazol-2-one
CID 6485907
Methyl 2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetate
CID 14879836

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-methyl-2-oxo-3H-benzimidazol-1-yl)propanoate?
The IUPAC name of ethyl 3-(7-methyl-2-oxo-3H-benzimidazol-1-yl)propanoate (CID 59497641) is ethyl 3-(7-methyl-2-oxo-3H-benzimidazol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(7-methyl-2-oxo-3H-benzimidazol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(7-methyl-2-oxo-3H-benzimidazol-1-yl)propanoate is CCOC(=O)CCn1c(=O)[nH]c2cccc(C)c21.
What is the InChIKey of ethyl 3-(7-methyl-2-oxo-3H-benzimidazol-1-yl)propanoate?
The InChIKey is KKAZIDRDBJNCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-18-11(16)7-8-15-12-9(2)5-4-6-10(12)14-13(15)17/h4-6H,3,7-8H2,1-2H3,(H,14,17).
What are the key properties of ethyl 3-(7-methyl-2-oxo-3H-benzimidazol-1-yl)propanoate?
ethyl 3-(7-methyl-2-oxo-3H-benzimidazol-1-yl)propanoate has a molecular weight of 248.28 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-methyl-2-oxo-3H-benzimidazol-1-yl)propanoate is sourced from PubChem (CID 59497641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).