[1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate

C20H20ClN3O6 — CID 16796782

IUPAC[1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCc1ccc(NC(=O)CN(C)C(=O)C(C)OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H20ClN3O6/c1-12-4-7-15(8-5-12)22-18(25)11-23(3)19(26)13(2)30-20(27)16-9-6-14(21)10-17(16)24(28)29/h4-10,13H,11H2,1-3H3,(H,22,25)
InChIKeyOUZCEQHSFOPANW-UHFFFAOYSA-N
MW433.85 g/mol
LogP3.20
Rot. Bonds7

About [1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate

[1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate (PubChem CID 16796782) has the molecular formula C20H20ClN3O6 and a molecular weight of 433.85 g/mol. Its IUPAC name is [1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
PubChem CID16796782
Molecular FormulaC20H20ClN3O6
Molecular Weight433.85 g/mol
Exact Mass433.10
IUPAC Name[1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCc1ccc(NC(=O)CN(C)C(=O)C(C)OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H20ClN3O6/c1-12-4-7-15(8-5-12)22-18(25)11-23(3)19(26)13(2)30-20(27)16-9-6-14(21)10-17(16)24(28)29/h4-10,13H,11H2,1-3H3,(H,22,25)
InChIKeyOUZCEQHSFOPANW-UHFFFAOYSA-N
XLogP3.20
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 53.20
H-Bond Donors ≤ 51
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

[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664280
[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764098
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16796768
[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387017
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18148905
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512261
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18083315
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512676
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505075
[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8747358
(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2504928
4-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-2-nitrobenzamide
CID 38327882

Frequently Asked Questions

What is the IUPAC name of [1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate (CID 16796782) is [1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate is Cc1ccc(NC(=O)CN(C)C(=O)C(C)OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The InChIKey is OUZCEQHSFOPANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O6/c1-12-4-7-15(8-5-12)22-18(25)11-23(3)19(26)13(2)30-20(27)16-9-6-14(21)10-17(16)24(28)29/h4-10,13H,11H2,1-3H3,(H,22,25).
What are the key properties of [1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
[1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate has a molecular weight of 433.85 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 16796782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).