(E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

C23H27NO4 — CID 43044478

IUPAC(E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCCC(C)N(Cc1ccccc1)C(=O)/C=C/c1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C23H27NO4/c1-4-17(2)24(16-18-8-6-5-7-9-18)22(25)11-10-19-14-20(26-3)23-21(15-19)27-12-13-28-23/h5-11,14-15,17H,4,12-13,16H2,1-3H3/b11-10+
InChIKeyUXRWLDXXASGHLH-ZHACJKMWSA-N
MW381.47 g/mol
LogP4.31
Rot. Bonds7

About (E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

(E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (PubChem CID 43044478) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
PubChem CID43044478
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCCC(C)N(Cc1ccccc1)C(=O)/C=C/c1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C23H27NO4/c1-4-17(2)24(16-18-8-6-5-7-9-18)22(25)11-10-19-14-20(26-3)23-21(15-19)27-12-13-28-23/h5-11,14-15,17H,4,12-13,16H2,1-3H3/b11-10+
InChIKeyUXRWLDXXASGHLH-ZHACJKMWSA-N
XLogP4.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2-fluorophenyl)methyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylprop-2-enamide
CID 31970661
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid
CID 75402377
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675100
(2S)-2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8742874
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675297
(E)-N-(1-benzylpiperidin-4-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 43030202
2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid
CID 91943985
(E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55613509
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 51189616
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 8891258
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 31473603

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (CID 43044478) is (E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is CCC(C)N(Cc1ccccc1)C(=O)/C=C/c1cc(OC)c2c(c1)OCCO2.
What is the InChIKey of (E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The InChIKey is UXRWLDXXASGHLH-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H27NO4/c1-4-17(2)24(16-18-8-6-5-7-9-18)22(25)11-10-19-14-20(26-3)23-21(15-19)27-12-13-28-23/h5-11,14-15,17H,4,12-13,16H2,1-3H3/b11-10+.
What are the key properties of (E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
(E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide has a molecular weight of 381.47 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-butan-2-yl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is sourced from PubChem (CID 43044478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).