ethyl 3-[2,4-dinitro-N-(pyridin-3-ylmethyl)anilino]propanoate

C17H18N4O6 — CID 71914572

IUPACethyl 3-[2,4-dinitro-N-(pyridin-3-ylmethyl)anilino]propanoate
SMILESCCOC(=O)CCN(Cc1cccnc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O6/c1-2-27-17(22)7-9-19(12-13-4-3-8-18-11-13)15-6-5-14(20(23)24)10-16(15)21(25)26/h3-6,8,10-11H,2,7,9,12H2,1H3
InChIKeyQRSJDAMNVZWGSE-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.86
Rot. Bonds9

About ethyl 3-[2,4-dinitro-N-(pyridin-3-ylmethyl)anilino]propanoate

ethyl 3-[2,4-dinitro-N-(pyridin-3-ylmethyl)anilino]propanoate (PubChem CID 71914572) has the molecular formula C17H18N4O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is ethyl 3-[2,4-dinitro-N-(pyridin-3-ylmethyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 3-[2,4-dinitro-N-(pyridin-3-ylmethyl)anilino]propanoate
PubChem CID71914572
Molecular FormulaC17H18N4O6
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Nameethyl 3-[2,4-dinitro-N-(pyridin-3-ylmethyl)anilino]propanoate
SMILESCCOC(=O)CCN(Cc1cccnc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O6/c1-2-27-17(22)7-9-19(12-13-4-3-8-18-11-13)15-6-5-14(20(23)24)10-16(15)21(25)26/h3-6,8,10-11H,2,7,9,12H2,1H3
InChIKeyQRSJDAMNVZWGSE-UHFFFAOYSA-N
XLogP2.86
TPSA128.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dinitrophenyl)butanehydrazide
CID 132775513
N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 9183425
ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate
CID 22781124
2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline
CID 107080346
N-methyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
CID 133270679
ethyl 3-pyridin-3-ylpropanoate;hydrazine;3-pyridin-3-ylpropanehydrazide
CID 159498879
N,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 86984238
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate
CID 62007159
[4-(dimethylamino)-3-nitrophenyl]methyl pyridine-3-carboxylate
CID 75477053
1-cyclopropyl-3-(2-methyl-4-nitrophenyl)-1-(pyridin-3-ylmethyl)urea
CID 86797034
3,5-dinitro-N,N-bis(pyridin-3-ylmethyl)benzamide
CID 132554500

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,4-dinitro-N-(pyridin-3-ylmethyl)anilino]propanoate?
The IUPAC name of ethyl 3-[2,4-dinitro-N-(pyridin-3-ylmethyl)anilino]propanoate (CID 71914572) is ethyl 3-[2,4-dinitro-N-(pyridin-3-ylmethyl)anilino]propanoate.
What is the SMILES notation for ethyl 3-[2,4-dinitro-N-(pyridin-3-ylmethyl)anilino]propanoate?
The canonical SMILES for ethyl 3-[2,4-dinitro-N-(pyridin-3-ylmethyl)anilino]propanoate is CCOC(=O)CCN(Cc1cccnc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[2,4-dinitro-N-(pyridin-3-ylmethyl)anilino]propanoate?
The InChIKey is QRSJDAMNVZWGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6/c1-2-27-17(22)7-9-19(12-13-4-3-8-18-11-13)15-6-5-14(20(23)24)10-16(15)21(25)26/h3-6,8,10-11H,2,7,9,12H2,1H3.
What are the key properties of ethyl 3-[2,4-dinitro-N-(pyridin-3-ylmethyl)anilino]propanoate?
ethyl 3-[2,4-dinitro-N-(pyridin-3-ylmethyl)anilino]propanoate has a molecular weight of 374.35 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,4-dinitro-N-(pyridin-3-ylmethyl)anilino]propanoate is sourced from PubChem (CID 71914572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).