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

C18H17N3O6 — CID 9008380

IUPAC[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H17N3O6/c1-2-19-17(23)13-4-3-5-14(10-13)20-16(22)11-27-18(24)12-6-8-15(9-7-12)21(25)26/h3-10H,2,11H2,1H3,(H,19,23)(H,20,22)
InChIKeyQLPNDEWYFMLMQW-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.14
Rot. Bonds7

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

[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 9008380) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate
PubChem CID9008380
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H17N3O6/c1-2-19-17(23)13-4-3-5-14(10-13)20-16(22)11-27-18(24)12-6-8-15(9-7-12)21(25)26/h3-10H,2,11H2,1H3,(H,19,23)(H,20,22)
InChIKeyQLPNDEWYFMLMQW-UHFFFAOYSA-N
XLogP2.14
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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] benzoate
CID 17393277
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339677
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 9290462
[2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502037
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate
CID 9017331
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-methylbenzoate
CID 27893664
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286257
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079069
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] thiophene-3-carboxylate
CID 8645620
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 55398874
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226

Frequently Asked Questions

What is the IUPAC name of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate (CID 9008380) is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate is CCNC(=O)c1cccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is QLPNDEWYFMLMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-2-19-17(23)13-4-3-5-14(10-13)20-16(22)11-27-18(24)12-6-8-15(9-7-12)21(25)26/h3-10H,2,11H2,1H3,(H,19,23)(H,20,22).
What are the key properties of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate?
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 371.35 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 9008380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).