[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

C19H19ClN4O6 — CID 28601942

IUPAC[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)NCC(=O)Nc2cccc(Cl)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN4O6/c1-11-13(20)4-3-5-14(11)23-17(25)9-22-18(26)10-30-19(27)12-6-7-15(21-2)16(8-12)24(28)29/h3-8,21H,9-10H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyNJWSUPFFTHRFRL-UHFFFAOYSA-N
MW434.84 g/mol
LogP2.51
Rot. Bonds8

About [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 28601942) has the molecular formula C19H19ClN4O6 and a molecular weight of 434.84 g/mol. Its IUPAC name is [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID28601942
Molecular FormulaC19H19ClN4O6
Molecular Weight434.84 g/mol
Exact Mass434.10
IUPAC Name[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)NCC(=O)Nc2cccc(Cl)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN4O6/c1-11-13(20)4-3-5-14(11)23-17(25)9-22-18(26)10-30-19(27)12-6-7-15(21-2)16(8-12)24(28)29/h3-8,21H,9-10H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyNJWSUPFFTHRFRL-UHFFFAOYSA-N
XLogP2.51
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.84
LogP ≤ 52.51
H-Bond Donors ≤ 53
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-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 28566936
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 28593523
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 42981020
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 28561396
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262441
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 4854763
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 28577509
(2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate
CID 18274690
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488818
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781202

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (CID 28601942) is [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCC(=O)NCC(=O)Nc2cccc(Cl)c2C)cc1[N+](=O)[O-].
What is the InChIKey of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is NJWSUPFFTHRFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O6/c1-11-13(20)4-3-5-14(11)23-17(25)9-22-18(26)10-30-19(27)12-6-7-15(21-2)16(8-12)24(28)29/h3-8,21H,9-10H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 434.84 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 28601942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).