[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate

C20H21ClN2O5 — CID 8604094

IUPAC[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)COC(=O)c2cc(Cl)ccc2O)c1
InChIInChI=1S/C20H21ClN2O5/c1-12-4-5-13(2)16(8-12)22-18(25)10-23(3)19(26)11-28-20(27)15-9-14(21)6-7-17(15)24/h4-9,24H,10-11H2,1-3H3,(H,22,25)
InChIKeyVMJHDIGBBTVUGG-UHFFFAOYSA-N
MW404.85 g/mol
LogP2.92
Rot. Bonds6

About [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate

[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (PubChem CID 8604094) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
PubChem CID8604094
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)COC(=O)c2cc(Cl)ccc2O)c1
InChIInChI=1S/C20H21ClN2O5/c1-12-4-5-13(2)16(8-12)22-18(25)10-23(3)19(26)11-28-20(27)15-9-14(21)6-7-17(15)24/h4-9,24H,10-11H2,1-3H3,(H,22,25)
InChIKeyVMJHDIGBBTVUGG-UHFFFAOYSA-N
XLogP2.92
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate with MolForge

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366056
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2487559
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569068
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817263
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxybenzoate
CID 7861654
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342217
2-(4-chlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 8914683
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554022
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624897
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8847610
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472397
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010013

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate (CID 8604094) is [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate is Cc1ccc(C)c(NC(=O)CN(C)C(=O)COC(=O)c2cc(Cl)ccc2O)c1.
What is the InChIKey of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
The InChIKey is VMJHDIGBBTVUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-12-4-5-13(2)16(8-12)22-18(25)10-23(3)19(26)11-28-20(27)15-9-14(21)6-7-17(15)24/h4-9,24H,10-11H2,1-3H3,(H,22,25).
What are the key properties of [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate?
[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate has a molecular weight of 404.85 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 8604094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).