ethyl 3-[[2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzoate

C12H17N3O3 — CID 162366038

IUPACethyl 3-[[2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NCC(=O)NNC)c1
InChIInChI=1S/C12H17N3O3/c1-3-18-12(17)9-5-4-6-10(7-9)14-8-11(16)15-13-2/h4-7,13-14H,3,8H2,1-2H3,(H,15,16)
InChIKeySWUJZOWMNLYYSN-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.53
Rot. Bonds6

About ethyl 3-[[2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzoate

ethyl 3-[[2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzoate (PubChem CID 162366038) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is ethyl 3-[[2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzoate
PubChem CID162366038
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nameethyl 3-[[2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NCC(=O)NNC)c1
InChIInChI=1S/C12H17N3O3/c1-3-18-12(17)9-5-4-6-10(7-9)14-8-11(16)15-13-2/h4-7,13-14H,3,8H2,1-2H3,(H,15,16)
InChIKeySWUJZOWMNLYYSN-UHFFFAOYSA-N
XLogP0.53
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 162365695
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ethyl 3-acetamidobenzoate
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CID 107444793
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CID 12491
ethyl 4-[[2-(3-acetamidoanilino)acetyl]amino]benzoate
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ethyl 3-(cyclopentylmethylamino)benzoate
CID 62070865
ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate
CID 43321965
ethyl 3-[[2-(dimethylamino)acetyl]amino]benzoate;hydrochloride
CID 70000675
methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate
CID 36587024
ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate
CID 61319901

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzoate (CID 162366038) is ethyl 3-[[2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzoate is CCOC(=O)c1cccc(NCC(=O)NNC)c1.
What is the InChIKey of ethyl 3-[[2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzoate?
The InChIKey is SWUJZOWMNLYYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-18-12(17)9-5-4-6-10(7-9)14-8-11(16)15-13-2/h4-7,13-14H,3,8H2,1-2H3,(H,15,16).
What are the key properties of ethyl 3-[[2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzoate?
ethyl 3-[[2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzoate has a molecular weight of 251.29 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 162366038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).