N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(3-nitrophenyl)prop-2-enamide

C22H24N4O5 — CID 4820765

IUPACN-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H24N4O5/c1-24(22(28)10-5-17-3-2-4-20(15-17)26(29)30)16-21(27)23-18-6-8-19(9-7-18)25-11-13-31-14-12-25/h2-10,15H,11-14,16H2,1H3,(H,23,27)
InChIKeyACYHRTYVLIYJSA-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.54
Rot. Bonds7

About N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(3-nitrophenyl)prop-2-enamide

N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 4820765) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID4820765
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC NameN-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H24N4O5/c1-24(22(28)10-5-17-3-2-4-20(15-17)26(29)30)16-21(27)23-18-6-8-19(9-7-18)25-11-13-31-14-12-25/h2-10,15H,11-14,16H2,1H3,(H,23,27)
InChIKeyACYHRTYVLIYJSA-UHFFFAOYSA-N
XLogP2.54
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide
CID 55413486
2-[methyl-[2-(4-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354340
(E)-N-methyl-3-(5-methylfuran-2-yl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide
CID 51143443
(E)-N-(2-methyl-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 55615392
3-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 55482234
N-methyl-2-(4-methylpiperidin-1-yl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-5-nitrobenzamide
CID 55328483
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 5041897
(E)-3-(2-ethoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide
CID 9409440
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 24686723
N-(2-methoxy-5-nitrophenyl)-2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]propanamide
CID 55351428
(E)-N-(3-bromo-4-morpholin-4-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17220767
(E)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6109426

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(3-nitrophenyl)prop-2-enamide (CID 4820765) is N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(3-nitrophenyl)prop-2-enamide is CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)C=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is ACYHRTYVLIYJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-24(22(28)10-5-17-3-2-4-20(15-17)26(29)30)16-21(27)23-18-6-8-19(9-7-18)25-11-13-31-14-12-25/h2-10,15H,11-14,16H2,1H3,(H,23,27).
What are the key properties of N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(3-nitrophenyl)prop-2-enamide?
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 424.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4820765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).