(E)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide

C25H23N3O4 — CID 98871805

IUPAC(E)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCN(C(=O)Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIInChI=1S/C25H23N3O4/c1-2-27(22-6-4-3-5-7-22)25(30)18-20-8-13-21(14-9-20)26-24(29)17-12-19-10-15-23(16-11-19)28(31)32/h3-17H,2,18H2,1H3,(H,26,29)/b17-12+
InChIKeyLZIZWCFKFWBJJD-SFQUDFHCSA-N
MW429.48 g/mol
LogP4.84
Rot. Bonds8

About (E)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 98871805) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is (E)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID98871805
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name(E)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCN(C(=O)Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1
InChIInChI=1S/C25H23N3O4/c1-2-27(22-6-4-3-5-7-22)25(30)18-20-8-13-21(14-9-20)26-24(29)17-12-19-10-15-23(16-11-19)28(31)32/h3-17H,2,18H2,1H3,(H,26,29)/b17-12+
InChIKeyLZIZWCFKFWBJJD-SFQUDFHCSA-N
XLogP4.84
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
N,N-dimethyl-3-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
CID 46760529
N-ethyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17186906
N-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17230498
(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 40584642
3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335
(E)-N-(4-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17186941
(E)-N-(2,6-diethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6061004
3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide
CID 5115471
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide (CID 98871805) is (E)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide is CCN(C(=O)Cc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1.
What is the InChIKey of (E)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is LZIZWCFKFWBJJD-SFQUDFHCSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-2-27(22-6-4-3-5-7-22)25(30)18-20-8-13-21(14-9-20)26-24(29)17-12-19-10-15-23(16-11-19)28(31)32/h3-17H,2,18H2,1H3,(H,26,29)/b17-12+.
What are the key properties of (E)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 429.48 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 98871805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).