[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate

C18H20N2O4 — CID 3691981

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OCC(=O)Nc2ccc(N(C)C)cc2)o1
InChIInChI=1S/C18H20N2O4/c1-13-4-9-16(24-13)10-11-18(22)23-12-17(21)19-14-5-7-15(8-6-14)20(2)3/h4-11H,12H2,1-3H3,(H,19,21)
InChIKeyVBESYMBMFYFJMQ-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.85
Rot. Bonds6

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 3691981) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID3691981
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)OCC(=O)Nc2ccc(N(C)C)cc2)o1
InChIInChI=1S/C18H20N2O4/c1-13-4-9-16(24-13)10-11-18(22)23-12-17(21)19-14-5-7-15(8-6-14)20(2)3/h4-11H,12H2,1-3H3,(H,19,21)
InChIKeyVBESYMBMFYFJMQ-UHFFFAOYSA-N
XLogP2.85
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3910812
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2526558
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 71953340
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 6212150
[2-(carbamoylamino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3652907
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618235
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7835237
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 4021669
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7884450
N-[4-[acetyl(methyl)amino]phenyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 923472
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55397468
methyl 4-[[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2385422

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate (CID 3691981) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate is Cc1ccc(C=CC(=O)OCC(=O)Nc2ccc(N(C)C)cc2)o1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is VBESYMBMFYFJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-13-4-9-16(24-13)10-11-18(22)23-12-17(21)19-14-5-7-15(8-6-14)20(2)3/h4-11H,12H2,1-3H3,(H,19,21).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 328.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 3691981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).