(E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide

C22H23FN2O4 — CID 110606299

IUPAC(E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide
SMILESCc1cc(/C(=C/C(=O)NCC(=O)Nc2ccc3c(c2)OCO3)C(C)C)ccc1F
InChIInChI=1S/C22H23FN2O4/c1-13(2)17(15-4-6-18(23)14(3)8-15)10-21(26)24-11-22(27)25-16-5-7-19-20(9-16)29-12-28-19/h4-10,13H,11-12H2,1-3H3,(H,24,26)(H,25,27)/b17-10+
InChIKeyRYNLYEHXWAPLFT-LICLKQGHSA-N
MW398.43 g/mol
LogP3.66
Rot. Bonds6

About (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide

(E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide (PubChem CID 110606299) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide
PubChem CID110606299
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name(E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide
SMILESCc1cc(/C(=C/C(=O)NCC(=O)Nc2ccc3c(c2)OCO3)C(C)C)ccc1F
InChIInChI=1S/C22H23FN2O4/c1-13(2)17(15-4-6-18(23)14(3)8-15)10-21(26)24-11-22(27)25-16-5-7-19-20(9-16)29-12-28-19/h4-10,13H,11-12H2,1-3H3,(H,24,26)(H,25,27)/b17-10+
InChIKeyRYNLYEHXWAPLFT-LICLKQGHSA-N
XLogP3.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-fluoro-3-methylphenyl)-4-methyl-N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]pent-2-enamide
CID 110625280
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylcarbamoylamino)acetamide
CID 110606306
N-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]acetamide
CID 9376473
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluorophenyl)butanamide
CID 110619456
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetamide
CID 2560584
N-(1,3-benzodioxol-5-yl)-2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetamide
CID 18137507
N-[2-[(4-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 29304311
N-(1,3-benzodioxol-5-yl)-2-(4-propan-2-yloxyanilino)acetamide
CID 109009383
N-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-methylanilino)acetamide
CID 26439030
N-(1,3-benzodioxol-5-yl)-2-(4-iodoanilino)acetamide
CID 4806518
(E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide
CID 110407406
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 51045640

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide?
The IUPAC name of (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide (CID 110606299) is (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide.
What is the SMILES notation for (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide?
The canonical SMILES for (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide is Cc1cc(/C(=C/C(=O)NCC(=O)Nc2ccc3c(c2)OCO3)C(C)C)ccc1F.
What is the InChIKey of (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide?
The InChIKey is RYNLYEHXWAPLFT-LICLKQGHSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-13(2)17(15-4-6-18(23)14(3)8-15)10-21(26)24-11-22(27)25-16-5-7-19-20(9-16)29-12-28-19/h4-10,13H,11-12H2,1-3H3,(H,24,26)(H,25,27)/b17-10+.
What are the key properties of (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide?
(E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide has a molecular weight of 398.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-(4-fluoro-3-methylphenyl)-4-methylpent-2-enamide is sourced from PubChem (CID 110606299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).