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

C18H21N4O9P-2 — CID 71609199

IUPACethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate
SMILESCCOC(=O)CCN(C(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccn1.O=P([O-])([O-])O
InChIInChI=1S/C18H20N4O5.H3O4P/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;1-5(2,3)4/h4-8,10,12,19H,3,9,11H2,1-2H3;(H3,1,2,3,4)/p-2
InChIKeyRKGNMEHNNIRTTJ-UHFFFAOYSA-L
MW468.36 g/mol
LogP0.44
Rot. Bonds8

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

ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate (PubChem CID 71609199) has the molecular formula C18H21N4O9P-2 and a molecular weight of 468.36 g/mol. Its IUPAC name is ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate.

Molecular Properties

Compound Nameethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate
PubChem CID71609199
Molecular FormulaC18H21N4O9P-2
Molecular Weight468.36 g/mol
Exact Mass468.11
IUPAC Nameethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate
SMILESCCOC(=O)CCN(C(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccn1.O=P([O-])([O-])O
InChIInChI=1S/C18H20N4O5.H3O4P/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;1-5(2,3)4/h4-8,10,12,19H,3,9,11H2,1-2H3;(H3,1,2,3,4)/p-2
InChIKeyRKGNMEHNNIRTTJ-UHFFFAOYSA-L
XLogP0.44
TPSA198.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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;hydrogen phosphate?
The IUPAC name of ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate (CID 71609199) is ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate.
What is the SMILES notation for ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate?
The canonical SMILES for ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate is CCOC(=O)CCN(C(=O)c1ccc(NC)c([N+](=O)[O-])c1)c1ccccn1.O=P([O-])([O-])O.
What is the InChIKey of ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate?
The InChIKey is RKGNMEHNNIRTTJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H20N4O5.H3O4P/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;1-5(2,3)4/h4-8,10,12,19H,3,9,11H2,1-2H3;(H3,1,2,3,4)/p-2.
What are the key properties of ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate?
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate has a molecular weight of 468.36 g/mol, XLogP of 0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate;hydrogen phosphate is sourced from PubChem (CID 71609199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).