(E)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide

C22H25N3O4 — CID 55801432

IUPAC(E)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCC1CN(Cc2ccccc2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC(C)O1
InChIInChI=1S/C22H25N3O4/c1-16-13-24(14-17(2)29-16)15-19-7-3-4-9-21(19)23-22(26)11-10-18-6-5-8-20(12-18)25(27)28/h3-12,16-17H,13-15H2,1-2H3,(H,23,26)/b11-10+
InChIKeyGWZWAAZPINLHLV-ZHACJKMWSA-N
MW395.46 g/mol
LogP3.86
Rot. Bonds6

About (E)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 55801432) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (E)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID55801432
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(E)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCC1CN(Cc2ccccc2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC(C)O1
InChIInChI=1S/C22H25N3O4/c1-16-13-24(14-17(2)29-16)15-19-7-3-4-9-21(19)23-22(26)11-10-18-6-5-8-20(12-18)25(27)28/h3-12,16-17H,13-15H2,1-2H3,(H,23,26)/b11-10+
InChIKeyGWZWAAZPINLHLV-ZHACJKMWSA-N
XLogP3.86
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.86
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

N-(2-benzylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4812357
(E)-N-(2-methylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6213183
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 881540
(E)-N-(2-ethyl-6-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 874179
(E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 34192807
N-(2-hydroxy-4,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3713167
(E)-N-(2-methyl-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 55615392
N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-iodobenzamide
CID 55801490
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
N-(2-fluoro-5-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4632907
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 55801432) is (E)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide is CC1CN(Cc2ccccc2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC(C)O1.
What is the InChIKey of (E)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is GWZWAAZPINLHLV-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-16-13-24(14-17(2)29-16)15-19-7-3-4-9-21(19)23-22(26)11-10-18-6-5-8-20(12-18)25(27)28/h3-12,16-17H,13-15H2,1-2H3,(H,23,26)/b11-10+.
What are the key properties of (E)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 395.46 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 55801432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).