ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate

C20H21N3O7 — CID 9438488

IUPACethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(C)CC(=O)Nc2ccc(OC)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O7/c1-4-30-20(26)14-9-13(10-16(11-14)23(27)28)19(25)22(2)12-18(24)21-15-5-7-17(29-3)8-6-15/h5-11H,4,12H2,1-3H3,(H,21,24)
InChIKeyFVCHIULKWLXGFN-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.49
Rot. Bonds8

About ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate

ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate (PubChem CID 9438488) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
PubChem CID9438488
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Nameethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N(C)CC(=O)Nc2ccc(OC)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O7/c1-4-30-20(26)14-9-13(10-16(11-14)23(27)28)19(25)22(2)12-18(24)21-15-5-7-17(29-3)8-6-15/h5-11H,4,12H2,1-3H3,(H,21,24)
InChIKeyFVCHIULKWLXGFN-UHFFFAOYSA-N
XLogP2.49
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.49
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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Related Compounds

ethyl 3-[[2-(3-chloroanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
CID 33286260
4-(dimethylamino)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 9431432
N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide
CID 9094852
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate
CID 27665787
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
N-(4-methoxyphenyl)-2-[methyl-[2-(3-nitroanilino)-2-oxoethyl]amino]acetamide
CID 2658350
3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2662406
ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 25313437
ethyl 3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 38564020
ethyl 3-[[2-(2-methylanilino)-2-oxoethyl]-propylcarbamoyl]-5-nitrobenzoate
CID 38681937
ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 31215241

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate (CID 9438488) is ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)N(C)CC(=O)Nc2ccc(OC)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate?
The InChIKey is FVCHIULKWLXGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-4-30-20(26)14-9-13(10-16(11-14)23(27)28)19(25)22(2)12-18(24)21-15-5-7-17(29-3)8-6-15/h5-11H,4,12H2,1-3H3,(H,21,24).
What are the key properties of ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate?
ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate has a molecular weight of 415.40 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 9438488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).