ethyl (Z)-3-[4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate

C22H24N2O5 — CID 97433387

IUPACethyl (Z)-3-[4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C\c1ccc(NC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H24N2O5/c1-3-27-21(25)11-7-16-4-8-18(9-5-16)23-22(26)24(2)15-17-6-10-19-20(14-17)29-13-12-28-19/h4-11,14H,3,12-13,15H2,1-2H3,(H,23,26)/b11-7-
InChIKeySIQKPIHNXDOIII-XFFZJAGNSA-N
MW396.44 g/mol
LogP3.70
Rot. Bonds6

About ethyl (Z)-3-[4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate

ethyl (Z)-3-[4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate (PubChem CID 97433387) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl (Z)-3-[4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate
PubChem CID97433387
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nameethyl (Z)-3-[4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C\c1ccc(NC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H24N2O5/c1-3-27-21(25)11-7-16-4-8-18(9-5-16)23-22(26)24(2)15-17-6-10-19-20(14-17)29-13-12-28-19/h4-11,14H,3,12-13,15H2,1-2H3,(H,23,26)/b11-7-
InChIKeySIQKPIHNXDOIII-XFFZJAGNSA-N
XLogP3.70
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-[4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30937905
ethyl (Z)-3-[4-[[butyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate
CID 97433430
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dipropoxyphenyl)-1-methylurea
CID 55695561
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 9230923
[2-(4-ethoxyanilino)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 3615906
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[4-(ethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 39920215
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetate
CID 115257414
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylprop-2-enamide
CID 78775883
ethyl (E)-3-[4-[[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]phenyl]prop-2-enoate
CID 24571914
3-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 72806568
ethyl (E)-3-[4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]phenyl]prop-2-enoate
CID 18127201

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate (CID 97433387) is ethyl (Z)-3-[4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C\c1ccc(NC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of ethyl (Z)-3-[4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate?
The InChIKey is SIQKPIHNXDOIII-XFFZJAGNSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-3-27-21(25)11-7-16-4-8-18(9-5-16)23-22(26)24(2)15-17-6-10-19-20(14-17)29-13-12-28-19/h4-11,14H,3,12-13,15H2,1-2H3,(H,23,26)/b11-7-.
What are the key properties of ethyl (Z)-3-[4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate?
ethyl (Z)-3-[4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate has a molecular weight of 396.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[4-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 97433387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).