[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate

C16H18N2O4 — CID 42923579

IUPAC[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate
SMILESCC(OC(=O)c1ccoc1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C16H18N2O4/c1-11(22-16(20)12-8-9-21-10-12)15(19)17-13-4-6-14(7-5-13)18(2)3/h4-11H,1-3H3,(H,17,19)
InChIKeyROFDAWVSEBQRME-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.53
Rot. Bonds5

About [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate

[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate (PubChem CID 42923579) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate.

Molecular Properties

Compound Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate
PubChem CID42923579
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate
SMILESCC(OC(=O)c1ccoc1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C16H18N2O4/c1-11(22-16(20)12-8-9-21-10-12)15(19)17-13-4-6-14(7-5-13)18(2)3/h4-11H,1-3H3,(H,17,19)
InChIKeyROFDAWVSEBQRME-UHFFFAOYSA-N
XLogP2.53
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
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

4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308126
[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
[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate
CID 26985754
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260798
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 7261315
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55442585
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260963
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518750
[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 41297262
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-(dimethylamino)benzoate
CID 8534193
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate
CID 5124674

Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate?
The IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate (CID 42923579) is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate.
What is the SMILES notation for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate?
The canonical SMILES for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate is CC(OC(=O)c1ccoc1)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate?
The InChIKey is ROFDAWVSEBQRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11(22-16(20)12-8-9-21-10-12)15(19)17-13-4-6-14(7-5-13)18(2)3/h4-11H,1-3H3,(H,17,19).
What are the key properties of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate?
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate is sourced from PubChem (CID 42923579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).