(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide

C16H18N4O4 — CID 108852902

IUPAC(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide
SMILESCC1CN(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)CC(C)O1
InChIInChI=1S/C16H18N4O4/c1-11-8-19(9-12(2)24-11)10-13(7-17)16(21)18-14-3-5-15(6-4-14)20(22)23/h3-6,10-12H,8-9H2,1-2H3,(H,18,21)/b13-10-
InChIKeyRXPMXHSZXOCGPR-RAXLEYEMSA-N
MW330.34 g/mol
LogP2.05
Rot. Bonds4

About (Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 108852902) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide
PubChem CID108852902
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide
SMILESCC1CN(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)CC(C)O1
InChIInChI=1S/C16H18N4O4/c1-11-8-19(9-12(2)24-11)10-13(7-17)16(21)18-14-3-5-15(6-4-14)20(22)23/h3-6,10-12H,8-9H2,1-2H3,(H,18,21)/b13-10-
InChIKeyRXPMXHSZXOCGPR-RAXLEYEMSA-N
XLogP2.05
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
CID 108853010
(Z)-2-cyano-3-morpholin-4-yl-N-(4-nitrophenyl)prop-2-enamide
CID 108852937
(Z)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)-N-(4-nitrophenyl)prop-2-enamide
CID 108853223
(Z)-2-cyano-N-(4-nitrophenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108853152
(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826155
(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108853278
(Z)-N-benzhydryl-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide
CID 108840285
(2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-nitrophenyl)propanamide
CID 25401165
(Z)-N-(2-chloroethyl)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide
CID 108854394
(Z)-2-cyano-3-(2,6-dimethylanilino)-N-(4-nitrophenyl)prop-2-enamide
CID 108853155
(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108818082
4-[[(Z)-2-cyano-3-(3-methylpiperidin-1-yl)prop-2-enoyl]amino]benzoic acid
CID 108823303

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide (CID 108852902) is (Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide is CC1CN(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)CC(C)O1.
What is the InChIKey of (Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is RXPMXHSZXOCGPR-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-11-8-19(9-12(2)24-11)10-13(7-17)16(21)18-14-3-5-15(6-4-14)20(22)23/h3-6,10-12H,8-9H2,1-2H3,(H,18,21)/b13-10-.
What are the key properties of (Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 330.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108852902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).