[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

C20H22ClN3O5 — CID 2570490

IUPAC[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)N(C)CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H22ClN3O5/c1-12-4-6-13(7-5-12)23-18(25)10-24(2)19(26)11-29-20(27)14-8-15(21)16(22)9-17(14)28-3/h4-9H,10-11,22H2,1-3H3,(H,23,25)
InChIKeyQMFPBDQKABWBJU-UHFFFAOYSA-N
MW419.87 g/mol
LogP2.49
Rot. Bonds7

About [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 2570490) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
PubChem CID2570490
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)N(C)CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C20H22ClN3O5/c1-12-4-6-13(7-5-12)23-18(25)10-24(2)19(26)11-29-20(27)14-8-15(21)16(22)9-17(14)28-3/h4-9H,10-11,22H2,1-3H3,(H,23,25)
InChIKeyQMFPBDQKABWBJU-UHFFFAOYSA-N
XLogP2.49
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2487559
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 16528394
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2571968
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570506
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021525
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570723
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8847610
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472400
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2484863
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343215
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 16529519
2-[[2-(5-formyl-2-methoxyphenoxy)acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 7612189

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (CID 2570490) is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCC(=O)N(C)CC(=O)Nc1ccc(C)cc1.
What is the InChIKey of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is QMFPBDQKABWBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-12-4-6-13(7-5-12)23-18(25)10-24(2)19(26)11-29-20(27)14-8-15(21)16(22)9-17(14)28-3/h4-9H,10-11,22H2,1-3H3,(H,23,25).
What are the key properties of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 419.87 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 2570490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).