[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate

C18H17Cl2N3O4 — CID 7472397

IUPAC[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C18H17Cl2N3O4/c1-23(9-16(24)22-15-5-3-2-4-13(15)20)17(25)10-27-18(26)12-8-11(19)6-7-14(12)21/h2-8H,9-10,21H2,1H3,(H,22,24)
InChIKeyVSCZQVJHTNRAML-UHFFFAOYSA-N
MW410.26 g/mol
LogP2.83
Rot. Bonds6

About [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate (PubChem CID 7472397) has the molecular formula C18H17Cl2N3O4 and a molecular weight of 410.26 g/mol. Its IUPAC name is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
PubChem CID7472397
Molecular FormulaC18H17Cl2N3O4
Molecular Weight410.26 g/mol
Exact Mass409.06
IUPAC Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C18H17Cl2N3O4/c1-23(9-16(24)22-15-5-3-2-4-13(15)20)17(25)10-27-18(26)12-8-11(19)6-7-14(12)21/h2-8H,9-10,21H2,1H3,(H,22,24)
InChIKeyVSCZQVJHTNRAML-UHFFFAOYSA-N
XLogP2.83
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 55307102
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472400
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2531594
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-methylamino]-N-(2-chlorophenyl)acetamide
CID 34597943
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylbenzoate
CID 7972255
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] propanoate
CID 7851347
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386888
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 24979932
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxybenzoate
CID 7862045
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969333
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46640855
[2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472435

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate (CID 7472397) is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate.
What is the SMILES notation for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The canonical SMILES for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate is CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1cc(Cl)ccc1N.
What is the InChIKey of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The InChIKey is VSCZQVJHTNRAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4/c1-23(9-16(24)22-15-5-3-2-4-13(15)20)17(25)10-27-18(26)12-8-11(19)6-7-14(12)21/h2-8H,9-10,21H2,1H3,(H,22,24).
What are the key properties of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate has a molecular weight of 410.26 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate is sourced from PubChem (CID 7472397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).