ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate

C18H20N4O5 — CID 11079230

IUPACethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C18H20N4O5/c1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26/h4-8,10,12,19H,3,9,11H2,1-2H3
InChIKeyFYSFQBXGCDIVMA-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.63
Rot. Bonds8

About ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate (PubChem CID 11079230) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate
PubChem CID11079230
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Nameethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate
SMILESCCOC(=O)CCN(C(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccn1
InChIInChI=1S/C18H20N4O5/c1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26/h4-8,10,12,19H,3,9,11H2,1-2H3
InChIKeyFYSFQBXGCDIVMA-UHFFFAOYSA-N
XLogP2.63
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate?
The IUPAC name of ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate (CID 11079230) is ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate.
What is the SMILES notation for ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate?
The canonical SMILES for ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate is CCOC(=O)CCN(C(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccn1.
What is the InChIKey of ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate?
The InChIKey is FYSFQBXGCDIVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26/h4-8,10,12,19H,3,9,11H2,1-2H3.
What are the key properties of ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate?
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate has a molecular weight of 372.38 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 11079230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).