[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

C19H19N3O6 — CID 7233751

IUPAC[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H19N3O6/c1-11-7-8-15(13(3)9-11)20-19(25)21-16(23)10-28-18(24)14-6-4-5-12(2)17(14)22(26)27/h4-9H,10H2,1-3H3,(H2,20,21,23,25)
InChIKeyRMTQCQPLKPLKSS-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.03
Rot. Bonds5

About [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 7233751) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID7233751
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H19N3O6/c1-11-7-8-15(13(3)9-11)20-19(25)21-16(23)10-28-18(24)14-6-4-5-12(2)17(14)22(26)27/h4-9H,10H2,1-3H3,(H2,20,21,23,25)
InChIKeyRMTQCQPLKPLKSS-UHFFFAOYSA-N
XLogP3.03
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.03
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-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate
CID 2619259
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-iodobenzoate
CID 2509396
[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7747785
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612100
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 27213810
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate
CID 2625552
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764900
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523545
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261672

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 7233751) is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is Cc1ccc(NC(=O)NC(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])c(C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is RMTQCQPLKPLKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-11-7-8-15(13(3)9-11)20-19(25)21-16(23)10-28-18(24)14-6-4-5-12(2)17(14)22(26)27/h4-9H,10H2,1-3H3,(H2,20,21,23,25).
What are the key properties of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 385.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 7233751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).