3-(1,3-benzodioxol-5-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide

C22H25NO6 — CID 55748373

IUPAC3-(1,3-benzodioxol-5-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide
SMILESCOCCOc1ccc(C(C)NC(=O)C=Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C22H25NO6/c1-15(17-6-8-18(20(13-17)26-3)27-11-10-25-2)23-22(24)9-5-16-4-7-19-21(12-16)29-14-28-19/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,23,24)
InChIKeyJQSVDBRISVYQCD-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.34
Rot. Bonds9

About 3-(1,3-benzodioxol-5-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide (PubChem CID 55748373) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide
PubChem CID55748373
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide
SMILESCOCCOc1ccc(C(C)NC(=O)C=Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C22H25NO6/c1-15(17-6-8-18(20(13-17)26-3)27-11-10-25-2)23-22(24)9-5-16-4-7-19-21(12-16)29-14-28-19/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,23,24)
InChIKeyJQSVDBRISVYQCD-UHFFFAOYSA-N
XLogP3.34
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 91189294
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 92674332
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618984
3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 72688716
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
CID 43010635
4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040641
3-(2,6-difluorophenyl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide
CID 55797709
3-(1,3-benzodioxol-5-yl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 2915321
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 55748515
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
CID 43904487
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 94048936
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92646063

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide (CID 55748373) is 3-(1,3-benzodioxol-5-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide is COCCOc1ccc(C(C)NC(=O)C=Cc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide?
The InChIKey is JQSVDBRISVYQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-15(17-6-8-18(20(13-17)26-3)27-11-10-25-2)23-22(24)9-5-16-4-7-19-21(12-16)29-14-28-19/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,23,24).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide has a molecular weight of 399.44 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 55748373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).