(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

C22H24N2O5 — CID 9191928

IUPAC(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C22H24N2O5/c1-13(2)16-6-5-7-17(14(3)4)22(16)23-21(25)9-8-15-10-19-20(29-12-28-19)11-18(15)24(26)27/h5-11,13-14H,12H2,1-4H3,(H,23,25)/b9-8+
InChIKeyNEZIHXLYZINJMN-CMDGGOBGSA-N
MW396.44 g/mol
LogP5.22
Rot. Bonds6

About (E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 9191928) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID9191928
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C22H24N2O5/c1-13(2)16-6-5-7-17(14(3)4)22(16)23-21(25)9-8-15-10-19-20(29-12-28-19)11-18(15)24(26)27/h5-11,13-14H,12H2,1-4H3,(H,23,25)/b9-8+
InChIKeyNEZIHXLYZINJMN-CMDGGOBGSA-N
XLogP5.22
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.22
H-Bond Donors ≤ 51
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-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9072331
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8958821
(E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9207805
dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 27667592
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
(E)-1-(3-hydroxyphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19562768
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9210128
N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344586
(Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 2169632
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716595
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200
(E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9034422

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (CID 9191928) is (E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is CC(C)c1cccc(C(C)C)c1NC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is NEZIHXLYZINJMN-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-13(2)16-6-5-7-17(14(3)4)22(16)23-21(25)9-8-15-10-19-20(29-12-28-19)11-18(15)24(26)27/h5-11,13-14H,12H2,1-4H3,(H,23,25)/b9-8+.
What are the key properties of (E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 396.44 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 9191928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).