(E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide

C20H20N2O5 — CID 18092998

IUPAC(E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
SMILESCc1ccc(CN(C)C(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIInChI=1S/C20H20N2O5/c1-14-3-5-15(6-4-14)11-21(2)19(23)8-7-16-9-18(22(24)25)10-17-12-26-13-27-20(16)17/h3-10H,11-13H2,1-2H3/b8-7+
InChIKeyJYBLIUKNQFCIMG-BQYQJAHWSA-N
MW368.39 g/mol
LogP3.44
Rot. Bonds5

About (E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide

(E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (PubChem CID 18092998) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is (E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
PubChem CID18092998
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name(E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
SMILESCc1ccc(CN(C)C(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIInChI=1S/C20H20N2O5/c1-14-3-5-15(6-4-14)11-21(2)19(23)8-7-16-9-18(22(24)25)10-17-12-26-13-27-20(16)17/h3-10H,11-13H2,1-2H3/b8-7+
InChIKeyJYBLIUKNQFCIMG-BQYQJAHWSA-N
XLogP3.44
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(2-fluorophenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9091250
(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 18168457
(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9087906
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9089677
(E)-N-[(1R)-1-(4-methylphenyl)propyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9091069
(E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9069589
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-phenylprop-2-enamide
CID 26687610
(E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 26691350
(E)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 24613793
(E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 24654823
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide
CID 24563609
(E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 51727275

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (CID 18092998) is (E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide is Cc1ccc(CN(C)C(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)cc1.
What is the InChIKey of (E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The InChIKey is JYBLIUKNQFCIMG-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-14-3-5-15(6-4-14)11-21(2)19(23)8-7-16-9-18(22(24)25)10-17-12-26-13-27-20(16)17/h3-10H,11-13H2,1-2H3/b8-7+.
What are the key properties of (E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
(E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide has a molecular weight of 368.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide is sourced from PubChem (CID 18092998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).