[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate

C20H21N3O7 — CID 7684908

IUPAC[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C20H21N3O7/c1-4-29-19(25)14-7-5-6-8-16(14)21-18(24)12-30-20(26)15-11-13(23(27)28)9-10-17(15)22(2)3/h5-11H,4,12H2,1-3H3,(H,21,24)
InChIKeyVQLBOBAUYIKXMD-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.63
Rot. Bonds8

About [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate

[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 7684908) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
PubChem CID7684908
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C20H21N3O7/c1-4-29-19(25)14-7-5-6-8-16(14)21-18(24)12-30-20(26)15-11-13(23(27)28)9-10-17(15)22(2)3/h5-11H,4,12H2,1-3H3,(H,21,24)
InChIKeyVQLBOBAUYIKXMD-UHFFFAOYSA-N
XLogP2.63
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
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

[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684906
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684824
[2-(3-methoxyanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684829
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650552
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55487385
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864340
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684561
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4141908
ethyl 2-(N-aminoanilino)-5-nitrobenzoate
CID 71540909
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate
CID 127563201

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (CID 7684908) is [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is CCOC(=O)c1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C.
What is the InChIKey of [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is VQLBOBAUYIKXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-4-29-19(25)14-7-5-6-8-16(14)21-18(24)12-30-20(26)15-11-13(23(27)28)9-10-17(15)22(2)3/h5-11H,4,12H2,1-3H3,(H,21,24).
What are the key properties of [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 415.40 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7684908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).