N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C20H21NO6 — CID 2826371

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C20H21NO6/c1-23-17-8-13(9-18(24-2)20(17)25-3)5-7-19(22)21-11-14-4-6-15-16(10-14)27-12-26-15/h4-10H,11-12H2,1-3H3,(H,21,22)
InChIKeyUZZPBWYFWMABBU-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.77
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 2826371) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID2826371
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C20H21NO6/c1-23-17-8-13(9-18(24-2)20(17)25-3)5-7-19(22)21-11-14-4-6-15-16(10-14)27-12-26-15/h4-10H,11-12H2,1-3H3,(H,21,22)
InChIKeyUZZPBWYFWMABBU-UHFFFAOYSA-N
XLogP2.77
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26500618
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 9314599
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483458
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 3127479
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethoxy)phenyl]prop-2-enamide
CID 110497187
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2094286
(E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide
CID 70328335
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyanilino)propanamide
CID 109022696
(E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 27676534
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 17463565
(E)-N-[[(5S)-3-(1,3-benzodioxol-5-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51453771

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 2826371) is N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is UZZPBWYFWMABBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-23-17-8-13(9-18(24-2)20(17)25-3)5-7-19(22)21-11-14-4-6-15-16(10-14)27-12-26-15/h4-10H,11-12H2,1-3H3,(H,21,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 371.39 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 2826371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).