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

C20H22N4O6 — CID 7261672

IUPAC[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C20H22N4O6/c1-12-5-7-15(13(2)9-12)21-20(27)22-18(25)11-30-19(26)14-6-8-16(23(3)4)17(10-14)24(28)29/h5-10H,11H2,1-4H3,(H2,21,22,25,27)
InChIKeyWUSINZXEZAEYCU-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.78
Rot. Bonds6

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

[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7261672) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7261672
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Name[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C20H22N4O6/c1-12-5-7-15(13(2)9-12)21-20(27)22-18(25)11-30-19(26)14-6-8-16(23(3)4)17(10-14)24(28)29/h5-10H,11H2,1-4H3,(H2,21,22,25,27)
InChIKeyWUSINZXEZAEYCU-UHFFFAOYSA-N
XLogP2.78
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.78
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-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-nitrobenzoate
CID 2619259
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7747785
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262000
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate
CID 2625552
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262057
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233751
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650566
[2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262008
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650552
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557277
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523545
[2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650375

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (CID 7261672) is [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is Cc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is WUSINZXEZAEYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-12-5-7-15(13(2)9-12)21-20(27)22-18(25)11-30-19(26)14-6-8-16(23(3)4)17(10-14)24(28)29/h5-10H,11H2,1-4H3,(H2,21,22,25,27).
What are the key properties of [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 414.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7261672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).