4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate

C20H22N2O5 — CID 55308126

IUPAC4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC(C)C(=O)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H22N2O5/c1-13(18(23)21-16-9-11-17(12-10-16)22(2)3)27-20(25)15-7-5-14(6-8-15)19(24)26-4/h5-13H,1-4H3,(H,21,23)
InChIKeyQQEOWIKGAHGPSL-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.72
Rot. Bonds6

About 4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 55308126) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID55308126
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC(C)C(=O)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H22N2O5/c1-13(18(23)21-16-9-11-17(12-10-16)22(2)3)27-20(25)15-7-5-14(6-8-15)19(24)26-4/h5-13H,1-4H3,(H,21,23)
InChIKeyQQEOWIKGAHGPSL-UHFFFAOYSA-N
XLogP2.72
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296570
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate
CID 42923579
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 7261315
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 55314234
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523892
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 55417663
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55442585
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260798
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,3-thiazol-4-ylmethoxy)benzoate
CID 45354391
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate
CID 8534193
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate (CID 55308126) is 4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC(C)C(=O)Nc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is QQEOWIKGAHGPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13(18(23)21-16-9-11-17(12-10-16)22(2)3)27-20(25)15-7-5-14(6-8-15)19(24)26-4/h5-13H,1-4H3,(H,21,23).
What are the key properties of 4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 370.41 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 55308126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).