N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide

C23H27NO5 — CID 3433192

IUPACN-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCCCCCOc1ccc(C=CC(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C23H27NO5/c1-3-4-5-6-13-27-19-10-7-17(14-21(19)26-2)8-12-23(25)24-18-9-11-20-22(15-18)29-16-28-20/h7-12,14-15H,3-6,13,16H2,1-2H3,(H,24,25)
InChIKeyXVBGPOOLNOIMMN-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.03
Rot. Bonds10

About N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide

N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 3433192) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
PubChem CID3433192
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCCCCCOc1ccc(C=CC(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C23H27NO5/c1-3-4-5-6-13-27-19-10-7-17(14-21(19)26-2)8-12-23(25)24-18-9-11-20-22(15-18)29-16-28-20/h7-12,14-15H,3-6,13,16H2,1-2H3,(H,24,25)
InChIKeyXVBGPOOLNOIMMN-UHFFFAOYSA-N
XLogP5.03
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 1122694
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
3-(3-methoxy-4-pentoxyphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 4094107
N-(3,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4086044
3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 2791081
N-(2-ethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433188
(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 24978992
N-[4-[acetyl(methyl)amino]phenyl]-3-(4-butoxy-3-methoxyphenyl)prop-2-enamide
CID 103598851
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-3-(4-butoxy-3-methoxyphenyl)prop-2-enamide
CID 55744196
butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19169814

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (CID 3433192) is N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide is CCCCCCOc1ccc(C=CC(=O)Nc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is XVBGPOOLNOIMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-3-4-5-6-13-27-19-10-7-17(14-21(19)26-2)8-12-23(25)24-18-9-11-20-22(15-18)29-16-28-20/h7-12,14-15H,3-6,13,16H2,1-2H3,(H,24,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?
N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 397.47 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3433192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).