[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate

C19H19N3O7 — CID 9290462

IUPAC[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H19N3O7/c1-3-20-18(24)12-5-4-6-14(9-12)21-17(23)11-29-19(25)13-7-8-16(28-2)15(10-13)22(26)27/h4-10H,3,11H2,1-2H3,(H,20,24)(H,21,23)
InChIKeyIUNBEMDIWTVNRG-UHFFFAOYSA-N
MW401.38 g/mol
LogP2.15
Rot. Bonds8

About [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate

[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 9290462) has the molecular formula C19H19N3O7 and a molecular weight of 401.38 g/mol. Its IUPAC name is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
PubChem CID9290462
Molecular FormulaC19H19N3O7
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H19N3O7/c1-3-20-18(24)12-5-4-6-14(9-12)21-17(23)11-29-19(25)13-7-8-16(28-2)15(10-13)22(26)27/h4-10H,3,11H2,1-2H3,(H,20,24)(H,21,23)
InChIKeyIUNBEMDIWTVNRG-UHFFFAOYSA-N
XLogP2.15
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
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

[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339677
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 9008380
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562569
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate
CID 9017331
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286257
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] benzoate
CID 17393277
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197884
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-methylbenzoate
CID 27893664
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
[2-[2-(3-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 4856781
N-[3-(diethylcarbamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 26712704
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2646233

Frequently Asked Questions

What is the IUPAC name of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate (CID 9290462) is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate is CCNC(=O)c1cccc(NC(=O)COC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is IUNBEMDIWTVNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7/c1-3-20-18(24)12-5-4-6-14(9-12)21-17(23)11-29-19(25)13-7-8-16(28-2)15(10-13)22(26)27/h4-10H,3,11H2,1-2H3,(H,20,24)(H,21,23).
What are the key properties of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate?
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate has a molecular weight of 401.38 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 9290462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).