[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate

C19H20ClN3O4 — CID 9078999

IUPAC[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCCc1ccccc1NC(=O)CNC(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C19H20ClN3O4/c1-2-12-5-3-4-6-16(12)23-17(24)10-22-18(25)11-27-19(26)13-7-8-14(20)15(21)9-13/h3-9H,2,10-11,21H2,1H3,(H,22,25)(H,23,24)
InChIKeyXBVMRJGLVIXHLU-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.40
Rot. Bonds7

About [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 9078999) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID9078999
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCCc1ccccc1NC(=O)CNC(=O)COC(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C19H20ClN3O4/c1-2-12-5-3-4-6-16(12)23-17(24)10-22-18(25)11-27-19(26)13-7-8-14(20)15(21)9-13/h3-9H,2,10-11,21H2,1H3,(H,22,25)(H,23,24)
InChIKeyXBVMRJGLVIXHLU-UHFFFAOYSA-N
XLogP2.40
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387148
[2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7765030
methyl 4-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethoxy]-3-methoxybenzoate
CID 8807995
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386285
[2-(2-ethylanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010557
3-amino-4-chloro-N-(2-propylphenyl)benzamide
CID 43703947
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571518
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197473
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 9201594
[2-(2-ethylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7483736
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8631928
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2571549

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 9078999) is [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate is CCc1ccccc1NC(=O)CNC(=O)COC(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is XBVMRJGLVIXHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-2-12-5-3-4-6-16(12)23-17(24)10-22-18(25)11-27-19(26)13-7-8-14(20)15(21)9-13/h3-9H,2,10-11,21H2,1H3,(H,22,25)(H,23,24).
What are the key properties of [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 389.84 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 9078999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).