ethyl 3-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate

C21H24N2O5 — CID 68510122

IUPACethyl 3-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccc(C)c([N+](=O)[O-])c1)C(=O)N(CC)c1ccccc1
InChIInChI=1S/C21H24N2O5/c1-4-22(17-9-7-6-8-10-17)20(24)18(21(25)28-5-2)13-16-12-11-15(3)19(14-16)23(26)27/h6-12,14,18H,4-5,13H2,1-3H3
InChIKeyQBIVYCLBPCKNBC-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.68
Rot. Bonds8

About ethyl 3-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate

ethyl 3-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate (PubChem CID 68510122) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl 3-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate
PubChem CID68510122
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Nameethyl 3-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccc(C)c([N+](=O)[O-])c1)C(=O)N(CC)c1ccccc1
InChIInChI=1S/C21H24N2O5/c1-4-22(17-9-7-6-8-10-17)20(24)18(21(25)28-5-2)13-16-12-11-15(3)19(14-16)23(26)27/h6-12,14,18H,4-5,13H2,1-3H3
InChIKeyQBIVYCLBPCKNBC-UHFFFAOYSA-N
XLogP3.68
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate (CID 68510122) is ethyl 3-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate is CCOC(=O)C(Cc1ccc(C)c([N+](=O)[O-])c1)C(=O)N(CC)c1ccccc1.
What is the InChIKey of ethyl 3-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate?
The InChIKey is QBIVYCLBPCKNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-22(17-9-7-6-8-10-17)20(24)18(21(25)28-5-2)13-16-12-11-15(3)19(14-16)23(26)27/h6-12,14,18H,4-5,13H2,1-3H3.
What are the key properties of ethyl 3-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate?
ethyl 3-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate has a molecular weight of 384.43 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-ethylanilino)-2-[(4-methyl-3-nitrophenyl)methyl]-3-oxopropanoate is sourced from PubChem (CID 68510122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).