3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C21H23NO3 — CID 72806568

IUPAC3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCCCCc1ccc(C=CC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23NO3/c1-2-3-4-16-5-7-17(8-6-16)9-12-21(23)22-18-10-11-19-20(15-18)25-14-13-24-19/h5-12,15H,2-4,13-14H2,1H3,(H,22,23)
InChIKeyOOZQERIPPMVBFT-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.45
Rot. Bonds6

About 3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 72806568) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID72806568
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCCCCc1ccc(C=CC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23NO3/c1-2-3-4-16-5-7-17(8-6-16)9-12-21(23)22-18-10-11-19-20(15-18)25-14-13-24-19/h5-12,15H,2-4,13-14H2,1H3,(H,22,23)
InChIKeyOOZQERIPPMVBFT-UHFFFAOYSA-N
XLogP4.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4090425
2-(4-butylphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 30790386
(E)-3-(4-cyclopropylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 10149765
(2E,4E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)deca-2,4-dienamide
CID 142736383
3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 90914729
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 1122694
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26909206
3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164614216
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)decanamide
CID 100923504

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of 3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 72806568) is 3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for 3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is CCCCc1ccc(C=CC(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is OOZQERIPPMVBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-2-3-4-16-5-7-17(8-6-16)9-12-21(23)22-18-10-11-19-20(15-18)25-14-13-24-19/h5-12,15H,2-4,13-14H2,1H3,(H,22,23).
What are the key properties of 3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 337.42 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 72806568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).