(E)-N-benzyl-N-ethyl-3-(2-nitrophenyl)prop-2-enamide

C18H18N2O3 — CID 890492

IUPAC(E)-N-benzyl-N-ethyl-3-(2-nitrophenyl)prop-2-enamide
SMILESCCN(Cc1ccccc1)C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O3/c1-2-19(14-15-8-4-3-5-9-15)18(21)13-12-16-10-6-7-11-17(16)20(22)23/h3-13H,2,14H2,1H3/b13-12+
InChIKeyCGBZFSLGBCECLY-OUKQBFOZSA-N
MW310.35 g/mol
LogP3.66
Rot. Bonds6

About (E)-N-benzyl-N-ethyl-3-(2-nitrophenyl)prop-2-enamide

(E)-N-benzyl-N-ethyl-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 890492) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (E)-N-benzyl-N-ethyl-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-N-ethyl-3-(2-nitrophenyl)prop-2-enamide
PubChem CID890492
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(E)-N-benzyl-N-ethyl-3-(2-nitrophenyl)prop-2-enamide
SMILESCCN(Cc1ccccc1)C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O3/c1-2-19(14-15-8-4-3-5-9-15)18(21)13-12-16-10-6-7-11-17(16)20(22)23/h3-13H,2,14H2,1H3/b13-12+
InChIKeyCGBZFSLGBCECLY-OUKQBFOZSA-N
XLogP3.66
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-ethyl-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-N-ethyl-3-(2-nitrophenyl)prop-2-enamide (CID 890492) is (E)-N-benzyl-N-ethyl-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-N-ethyl-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-N-ethyl-3-(2-nitrophenyl)prop-2-enamide is CCN(Cc1ccccc1)C(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-N-benzyl-N-ethyl-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is CGBZFSLGBCECLY-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-2-19(14-15-8-4-3-5-9-15)18(21)13-12-16-10-6-7-11-17(16)20(22)23/h3-13H,2,14H2,1H3/b13-12+.
What are the key properties of (E)-N-benzyl-N-ethyl-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-benzyl-N-ethyl-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 310.35 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-ethyl-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 890492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).