[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate

C17H17BrN2O3 — CID 2103505

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
SMILESCN(C)c1ccc(NC(=O)COC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H17BrN2O3/c1-20(2)15-9-7-14(8-10-15)19-16(21)11-23-17(22)12-3-5-13(18)6-4-12/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyLMRIZAGHQNURDB-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.31
Rot. Bonds5

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate (PubChem CID 2103505) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
PubChem CID2103505
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
SMILESCN(C)c1ccc(NC(=O)COC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H17BrN2O3/c1-20(2)15-9-7-14(8-10-15)19-16(21)11-23-17(22)12-3-5-13(18)6-4-12/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyLMRIZAGHQNURDB-UHFFFAOYSA-N
XLogP3.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519427
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969377
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519415
[2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668528
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 3683660
[2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488892
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23742067
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 8532592
[2-(2-bromoanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519508
[2-[4-(dimethylamino)anilino]-2-oxoethyl] thiophene-3-carboxylate
CID 40673339
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519085
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7149521

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate (CID 2103505) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate is CN(C)c1ccc(NC(=O)COC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate?
The InChIKey is LMRIZAGHQNURDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-20(2)15-9-7-14(8-10-15)19-16(21)11-23-17(22)12-3-5-13(18)6-4-12/h3-10H,11H2,1-2H3,(H,19,21).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate has a molecular weight of 377.24 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate is sourced from PubChem (CID 2103505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).