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

C17H19N3O3 — CID 125300571

IUPACethyl 3-[(3-aminobenzoyl)-pyridin-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1cccc(N)c1)c1ccccn1
InChIInChI=1S/C17H19N3O3/c1-2-23-16(21)9-11-20(15-8-3-4-10-19-15)17(22)13-6-5-7-14(18)12-13/h3-8,10,12H,2,9,11,18H2,1H3
InChIKeyQSKAOWDOFOFRGX-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.26
Rot. Bonds6

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

ethyl 3-[(3-aminobenzoyl)-pyridin-2-ylamino]propanoate (PubChem CID 125300571) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl 3-[(3-aminobenzoyl)-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-aminobenzoyl)-pyridin-2-ylamino]propanoate
PubChem CID125300571
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Nameethyl 3-[(3-aminobenzoyl)-pyridin-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1cccc(N)c1)c1ccccn1
InChIInChI=1S/C17H19N3O3/c1-2-23-16(21)9-11-20(15-8-3-4-10-19-15)17(22)13-6-5-7-14(18)12-13/h3-8,10,12H,2,9,11,18H2,1H3
InChIKeyQSKAOWDOFOFRGX-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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Related Compounds

ethyl 3-[benzoyl(pyridin-2-yl)amino]propanoate
CID 141002175
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 141446901
ethyl 3-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]propanoate;hydrochloride
CID 71258111
ethyl 3-[(2-aminobenzoyl)-pyridin-2-ylamino]propanoate
CID 141002217
ethyl 3-[[4-(methylamino)-3-nitrosobenzoyl]-pyridin-2-ylamino]propanoate
CID 88954755
ethyl 3-[[3-[(2-chloroacetyl)amino]-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate
CID 71494900
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrobromide
CID 56598198
ethyl 3-[(2-methoxy-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
CID 118909548
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate
CID 71609199
ethyl 3-[(1-methyl-2-propan-2-ylbenzimidazole-5-carbonyl)-pyridin-2-ylamino]propanoate
CID 118909549
ethyl 2-[3H-benzimidazole-5-carbonyl(pyridin-2-yl)amino]acetate;dihydrochloride
CID 141002162
ethyl 3-[1H-imidazo[4,5-b]pyridine-5-carbonyl(pyridin-2-yl)amino]propanoate
CID 162221283

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-aminobenzoyl)-pyridin-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[(3-aminobenzoyl)-pyridin-2-ylamino]propanoate (CID 125300571) is ethyl 3-[(3-aminobenzoyl)-pyridin-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[(3-aminobenzoyl)-pyridin-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[(3-aminobenzoyl)-pyridin-2-ylamino]propanoate is CCOC(=O)CCN(C(=O)c1cccc(N)c1)c1ccccn1.
What is the InChIKey of ethyl 3-[(3-aminobenzoyl)-pyridin-2-ylamino]propanoate?
The InChIKey is QSKAOWDOFOFRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-2-23-16(21)9-11-20(15-8-3-4-10-19-15)17(22)13-6-5-7-14(18)12-13/h3-8,10,12H,2,9,11,18H2,1H3.
What are the key properties of ethyl 3-[(3-aminobenzoyl)-pyridin-2-ylamino]propanoate?
ethyl 3-[(3-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-[(3-aminobenzoyl)-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 125300571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).