ethyl 2-[3H-benzimidazole-5-carbonyl(prop-2-enyl)amino]acetate

C15H17N3O3 — CID 115538918

IUPACethyl 2-[3H-benzimidazole-5-carbonyl(prop-2-enyl)amino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C15H17N3O3/c1-3-7-18(9-14(19)21-4-2)15(20)11-5-6-12-13(8-11)17-10-16-12/h3,5-6,8,10H,1,4,7,9H2,2H3,(H,16,17)
InChIKeyLJHBKSFBBNGSSE-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.75
Rot. Bonds6

About ethyl 2-[3H-benzimidazole-5-carbonyl(prop-2-enyl)amino]acetate

ethyl 2-[3H-benzimidazole-5-carbonyl(prop-2-enyl)amino]acetate (PubChem CID 115538918) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl 2-[3H-benzimidazole-5-carbonyl(prop-2-enyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[3H-benzimidazole-5-carbonyl(prop-2-enyl)amino]acetate
PubChem CID115538918
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Nameethyl 2-[3H-benzimidazole-5-carbonyl(prop-2-enyl)amino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C15H17N3O3/c1-3-7-18(9-14(19)21-4-2)15(20)11-5-6-12-13(8-11)17-10-16-12/h3,5-6,8,10H,1,4,7,9H2,2H3,(H,16,17)
InChIKeyLJHBKSFBBNGSSE-UHFFFAOYSA-N
XLogP1.75
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3H-benzimidazole-5-carbonyl(prop-2-enyl)amino]acetate?
The IUPAC name of ethyl 2-[3H-benzimidazole-5-carbonyl(prop-2-enyl)amino]acetate (CID 115538918) is ethyl 2-[3H-benzimidazole-5-carbonyl(prop-2-enyl)amino]acetate.
What is the SMILES notation for ethyl 2-[3H-benzimidazole-5-carbonyl(prop-2-enyl)amino]acetate?
The canonical SMILES for ethyl 2-[3H-benzimidazole-5-carbonyl(prop-2-enyl)amino]acetate is C=CCN(CC(=O)OCC)C(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of ethyl 2-[3H-benzimidazole-5-carbonyl(prop-2-enyl)amino]acetate?
The InChIKey is LJHBKSFBBNGSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-7-18(9-14(19)21-4-2)15(20)11-5-6-12-13(8-11)17-10-16-12/h3,5-6,8,10H,1,4,7,9H2,2H3,(H,16,17).
What are the key properties of ethyl 2-[3H-benzimidazole-5-carbonyl(prop-2-enyl)amino]acetate?
ethyl 2-[3H-benzimidazole-5-carbonyl(prop-2-enyl)amino]acetate has a molecular weight of 287.32 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3H-benzimidazole-5-carbonyl(prop-2-enyl)amino]acetate is sourced from PubChem (CID 115538918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).