(E)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-nitrophenyl)prop-2-enamide

C19H18N2O6 — CID 121132458

IUPAC(E)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O6/c22-16(14-4-7-17-18(11-14)27-12-26-17)9-10-20-19(23)8-3-13-1-5-15(6-2-13)21(24)25/h1-8,11,16,22H,9-10,12H2,(H,20,23)/b8-3+
InChIKeyXWEXOTPMFUETDW-FPYGCLRLSA-N
MW370.36 g/mol
LogP2.58
Rot. Bonds7

About (E)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 121132458) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is (E)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID121132458
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name(E)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N2O6/c22-16(14-4-7-17-18(11-14)27-12-26-17)9-10-20-19(23)8-3-13-1-5-15(6-2-13)21(24)25/h1-8,11,16,22H,9-10,12H2,(H,20,23)/b8-3+
InChIKeyXWEXOTPMFUETDW-FPYGCLRLSA-N
XLogP2.58
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
CID 121132457
(E)-N-(3-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 121132134
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(2,5-dimethylfuran-3-yl)-3-hydroxypropyl]prop-2-enamide
CID 71804550
(E)-N-(3-aminobutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 55168553
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-4,5-dimethoxy-2-nitrobenzamide
CID 121132489

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-nitrophenyl)prop-2-enamide (CID 121132458) is (E)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is XWEXOTPMFUETDW-FPYGCLRLSA-N. The full InChI is InChI=1S/C19H18N2O6/c22-16(14-4-7-17-18(11-14)27-12-26-17)9-10-20-19(23)8-3-13-1-5-15(6-2-13)21(24)25/h1-8,11,16,22H,9-10,12H2,(H,20,23)/b8-3+.
What are the key properties of (E)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 370.36 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 121132458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).