3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide

C20H20ClNO5 — CID 4785178

IUPAC3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCC2COc3ccccc3O2)cc(Cl)c1OC
InChIInChI=1S/C20H20ClNO5/c1-24-18-10-13(9-15(21)20(18)25-2)7-8-19(23)22-11-14-12-26-16-5-3-4-6-17(16)27-14/h3-10,14H,11-12H2,1-2H3,(H,22,23)
InChIKeyMEUDVGSMHDNNBN-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.33
Rot. Bonds6

About 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide

3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide (PubChem CID 4785178) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
PubChem CID4785178
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCC2COc3ccccc3O2)cc(Cl)c1OC
InChIInChI=1S/C20H20ClNO5/c1-24-18-10-13(9-15(21)20(18)25-2)7-8-19(23)22-11-14-12-26-16-5-3-4-6-17(16)27-14/h3-10,14H,11-12H2,1-2H3,(H,22,23)
InChIKeyMEUDVGSMHDNNBN-UHFFFAOYSA-N
XLogP3.33
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,5-dimethoxybenzamide
CID 8759633
(E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 8004691
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylprop-2-enamide
CID 5337464
(E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7995200
methyl 4-[(E)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 8872413
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide
CID 17416536
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 32555469
2-(4-chloro-2,5-dimethoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100581819
2-(4-chloro-2,5-dimethoxy-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125074073
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,4-trimethoxybenzamide
CID 3143895
(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
CID 51680372
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 8869884

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide (CID 4785178) is 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide is COc1cc(C=CC(=O)NCC2COc3ccccc3O2)cc(Cl)c1OC.
What is the InChIKey of 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide?
The InChIKey is MEUDVGSMHDNNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-24-18-10-13(9-15(21)20(18)25-2)7-8-19(23)22-11-14-12-26-16-5-3-4-6-17(16)27-14/h3-10,14H,11-12H2,1-2H3,(H,22,23).
What are the key properties of 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide?
3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide has a molecular weight of 389.84 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4,5-dimethoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 4785178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).