ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate

C19H23N3O3 — CID 109010353

IUPACethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C19H23N3O3/c1-4-25-19(24)14-5-7-15(8-6-14)20-13-18(23)21-16-9-11-17(12-10-16)22(2)3/h5-12,20H,4,13H2,1-3H3,(H,21,23)
InChIKeyBKYGLAQZQBLPSD-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.98
Rot. Bonds7

About ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate

ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate (PubChem CID 109010353) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate
PubChem CID109010353
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Nameethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C19H23N3O3/c1-4-25-19(24)14-5-7-15(8-6-14)20-13-18(23)21-16-9-11-17(12-10-16)22(2)3/h5-12,20H,4,13H2,1-3H3,(H,21,23)
InChIKeyBKYGLAQZQBLPSD-UHFFFAOYSA-N
XLogP2.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
CID 108894702
2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)acetamide
CID 7559879
ethyl 4-[[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]amino]benzoate
CID 24614987
ethyl 4-[[2-(3,5-dichloroanilino)acetyl]amino]benzoate
CID 109011040
propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate
CID 54835426
ethyl 4-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]amino]benzoate
CID 109009646
ethyl 4-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]benzoate
CID 108995337
ethyl 4-[[2-(3-acetamidoanilino)acetyl]amino]benzoate
CID 109009936
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 3683660
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505
ethyl 4-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]benzoate
CID 109007993
[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519427

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate (CID 109010353) is ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate is CCOC(=O)c1ccc(NCC(=O)Nc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate?
The InChIKey is BKYGLAQZQBLPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-4-25-19(24)14-5-7-15(8-6-14)20-13-18(23)21-16-9-11-17(12-10-16)22(2)3/h5-12,20H,4,13H2,1-3H3,(H,21,23).
What are the key properties of ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate?
ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate has a molecular weight of 341.41 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 109010353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).