ethyl 3-[[6-(4-acetamidophenoxy)-3-nitro-2-pyridinyl]amino]propanoate

C18H20N4O6 — CID 58905690

IUPACethyl 3-[[6-(4-acetamidophenoxy)-3-nitro-2-pyridinyl]amino]propanoate
SMILESCCOC(=O)CCNc1nc(Oc2ccc(NC(C)=O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O6/c1-3-27-17(24)10-11-19-18-15(22(25)26)8-9-16(21-18)28-14-6-4-13(5-7-14)20-12(2)23/h4-9H,3,10-11H2,1-2H3,(H,19,21)(H,20,23)
InChIKeyCLDGLNMTDVDUAB-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.11
Rot. Bonds9

About ethyl 3-[[6-(4-acetamidophenoxy)-3-nitro-2-pyridinyl]amino]propanoate

ethyl 3-[[6-(4-acetamidophenoxy)-3-nitro-2-pyridinyl]amino]propanoate (PubChem CID 58905690) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is ethyl 3-[[6-(4-acetamidophenoxy)-3-nitro-2-pyridinyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[6-(4-acetamidophenoxy)-3-nitro-2-pyridinyl]amino]propanoate
PubChem CID58905690
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC Nameethyl 3-[[6-(4-acetamidophenoxy)-3-nitro-2-pyridinyl]amino]propanoate
SMILESCCOC(=O)CCNc1nc(Oc2ccc(NC(C)=O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O6/c1-3-27-17(24)10-11-19-18-15(22(25)26)8-9-16(21-18)28-14-6-4-13(5-7-14)20-12(2)23/h4-9H,3,10-11H2,1-2H3,(H,19,21)(H,20,23)
InChIKeyCLDGLNMTDVDUAB-UHFFFAOYSA-N
XLogP3.11
TPSA132.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

methyl 3-[(6-hydrazinyl-3-nitro-2-pyridinyl)amino]propanoate
CID 80899106
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
CID 114043263
N-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]acetamide
CID 22141713
3-[(6-methoxy-3-nitro-2-pyridinyl)amino]-N-methylpropanamide
CID 113286774
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]butanamide
CID 113286764
ethyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]acetate
CID 15617221
methyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate
CID 115323388
ethyl 3-[(3-amino-6-methoxy-2-pyridinyl)amino]propanoate
CID 113286520
ethyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]acetate
CID 80789885
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
N-[4-[(5,6-diamino-2-pyridinyl)oxy]phenyl]acetamide
CID 110178603
6-[4-(methylamino)phenoxy]-3-nitropyridin-2-amine
CID 79815870

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(4-acetamidophenoxy)-3-nitro-2-pyridinyl]amino]propanoate?
The IUPAC name of ethyl 3-[[6-(4-acetamidophenoxy)-3-nitro-2-pyridinyl]amino]propanoate (CID 58905690) is ethyl 3-[[6-(4-acetamidophenoxy)-3-nitro-2-pyridinyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[6-(4-acetamidophenoxy)-3-nitro-2-pyridinyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[6-(4-acetamidophenoxy)-3-nitro-2-pyridinyl]amino]propanoate is CCOC(=O)CCNc1nc(Oc2ccc(NC(C)=O)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[[6-(4-acetamidophenoxy)-3-nitro-2-pyridinyl]amino]propanoate?
The InChIKey is CLDGLNMTDVDUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6/c1-3-27-17(24)10-11-19-18-15(22(25)26)8-9-16(21-18)28-14-6-4-13(5-7-14)20-12(2)23/h4-9H,3,10-11H2,1-2H3,(H,19,21)(H,20,23).
What are the key properties of ethyl 3-[[6-(4-acetamidophenoxy)-3-nitro-2-pyridinyl]amino]propanoate?
ethyl 3-[[6-(4-acetamidophenoxy)-3-nitro-2-pyridinyl]amino]propanoate has a molecular weight of 388.38 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(4-acetamidophenoxy)-3-nitro-2-pyridinyl]amino]propanoate is sourced from PubChem (CID 58905690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).