[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate

C23H23N3O5 — CID 5124674

IUPAC[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C23H23N3O5/c1-15(21(27)24-16-10-12-17(13-11-16)26(2)3)31-23(29)18-7-4-5-8-19(18)25-22(28)20-9-6-14-30-20/h4-15H,1-3H3,(H,24,27)(H,25,28)
InChIKeySDQGDEKNJCWLGB-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.78
Rot. Bonds7

About [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate

[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate (PubChem CID 5124674) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate
PubChem CID5124674
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C23H23N3O5/c1-15(21(27)24-16-10-12-17(13-11-16)26(2)3)31-23(29)18-7-4-5-8-19(18)25-22(28)20-9-6-14-30-20/h4-15H,1-3H3,(H,24,27)(H,25,28)
InChIKeySDQGDEKNJCWLGB-UHFFFAOYSA-N
XLogP3.78
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
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

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate
CID 2632058
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate
CID 2600932
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(furan-2-carbonylamino)benzoate
CID 2601027
[2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(furan-2-carbonylamino)benzoate
CID 16533705
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate
CID 2601008
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate
CID 16533726
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate
CID 7440342
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate
CID 42984081
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 7486717
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate
CID 42923579
N-[2-[(4-methoxyphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 722971
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 8993290

Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate?
The IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate (CID 5124674) is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate.
What is the SMILES notation for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate?
The canonical SMILES for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate is CC(OC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate?
The InChIKey is SDQGDEKNJCWLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-15(21(27)24-16-10-12-17(13-11-16)26(2)3)31-23(29)18-7-4-5-8-19(18)25-22(28)20-9-6-14-30-20/h4-15H,1-3H3,(H,24,27)(H,25,28).
What are the key properties of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate?
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate has a molecular weight of 421.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)benzoate is sourced from PubChem (CID 5124674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).