ethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate

C17H19N3O3 — CID 141002217

IUPACethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccccc1N)c1ccccn1
InChIInChI=1S/C17H19N3O3/c1-2-23-16(21)10-12-20(15-9-5-6-11-19-15)17(22)13-7-3-4-8-14(13)18/h3-9,11H,2,10,12,18H2,1H3
InChIKeySDGSGAOIDHGDDR-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.26
Rot. Bonds6

About ethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate

ethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate (PubChem CID 141002217) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate
PubChem CID141002217
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Nameethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccccc1N)c1ccccn1
InChIInChI=1S/C17H19N3O3/c1-2-23-16(21)10-12-20(15-9-5-6-11-19-15)17(22)13-7-3-4-8-14(13)18/h3-9,11H,2,10,12,18H2,1H3
InChIKeySDGSGAOIDHGDDR-UHFFFAOYSA-N
XLogP2.26
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate (CID 141002217) is ethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate is CCOC(=O)CCN(C(=O)c1ccccc1N)c1ccccn1.
What is the InChIKey of ethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate?
The InChIKey is SDGSGAOIDHGDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-2-23-16(21)10-12-20(15-9-5-6-11-19-15)17(22)13-7-3-4-8-14(13)18/h3-9,11H,2,10,12,18H2,1H3.
What are the key properties of ethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate?
ethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate has a molecular weight of 313.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 141002217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).