[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate

C21H22N2O7 — CID 7233814

IUPAC[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O7/c1-3-4-12-29-20(25)15-8-10-16(11-9-15)22-18(24)13-30-21(26)17-7-5-6-14(2)19(17)23(27)28/h5-11H,3-4,12-13H2,1-2H3,(H,22,24)
InChIKeyYHFJUBANMNBVME-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.66
Rot. Bonds9

About [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 7233814) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID7233814
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22N2O7/c1-3-4-12-29-20(25)15-8-10-16(11-9-15)22-18(24)13-30-21(26)17-7-5-6-14(2)19(17)23(27)28/h5-11H,3-4,12-13H2,1-2H3,(H,22,24)
InChIKeyYHFJUBANMNBVME-UHFFFAOYSA-N
XLogP3.66
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[2-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612335
[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612383
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38908720
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612100
butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
CID 9084232
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate
CID 18289708
[2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2631611

Frequently Asked Questions

What is the IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 7233814) is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is YHFJUBANMNBVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-3-4-12-29-20(25)15-8-10-16(11-9-15)22-18(24)13-30-21(26)17-7-5-6-14(2)19(17)23(27)28/h5-11H,3-4,12-13H2,1-2H3,(H,22,24).
What are the key properties of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 414.41 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 7233814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).