[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate

C20H24N2O3 — CID 7969377

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H24N2O3/c1-14(2)15-5-7-16(8-6-15)20(24)25-13-19(23)21-17-9-11-18(12-10-17)22(3)4/h5-12,14H,13H2,1-4H3,(H,21,23)
InChIKeyAOYDBQXQUMJVRN-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.67
Rot. Bonds6

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate (PubChem CID 7969377) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
PubChem CID7969377
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H24N2O3/c1-14(2)15-5-7-16(8-6-15)20(24)25-13-19(23)21-17-9-11-18(12-10-17)22(3)4/h5-12,14H,13H2,1-4H3,(H,21,23)
InChIKeyAOYDBQXQUMJVRN-UHFFFAOYSA-N
XLogP3.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.67
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-bromobenzoate
CID 2103505
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 3683660
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-phenoxybenzoate
CID 7859725
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860570
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2356788
[2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668528
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519415
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23742067
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 55314980
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501296
ethyl 4-[[3-oxo-3-(4-propan-2-ylanilino)propanoyl]amino]benzoate
CID 108954393

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate (CID 7969377) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The InChIKey is AOYDBQXQUMJVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14(2)15-5-7-16(8-6-15)20(24)25-13-19(23)21-17-9-11-18(12-10-17)22(3)4/h5-12,14H,13H2,1-4H3,(H,21,23).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate has a molecular weight of 340.42 g/mol, XLogP of 3.67, 6 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-propan-2-ylbenzoate is sourced from PubChem (CID 7969377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).