(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide

C24H29N3O5 — CID 55413486

IUPAC(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc(OC)c1
InChIInChI=1S/C24H29N3O5/c1-26(24(29)9-4-18-14-21(30-2)16-22(15-18)31-3)17-23(28)25-19-5-7-20(8-6-19)27-10-12-32-13-11-27/h4-9,14-16H,10-13,17H2,1-3H3,(H,25,28)/b9-4+
InChIKeyZTOZSLOHSPTJJX-RUDMXATFSA-N
MW439.51 g/mol
LogP2.65
Rot. Bonds8

About (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide

(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide (PubChem CID 55413486) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide
PubChem CID55413486
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc(OC)c1
InChIInChI=1S/C24H29N3O5/c1-26(24(29)9-4-18-14-21(30-2)16-22(15-18)31-3)17-23(28)25-19-5-7-20(8-6-19)27-10-12-32-13-11-27/h4-9,14-16H,10-13,17H2,1-3H3,(H,25,28)/b9-4+
InChIKeyZTOZSLOHSPTJJX-RUDMXATFSA-N
XLogP2.65
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.65
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'}

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Related Compounds

N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 4820765
(E)-N-methyl-3-(5-methylfuran-2-yl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide
CID 51143443
(E)-3-(2-ethoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide
CID 9409440
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
N-ethyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide
CID 55342247
(E)-3-(4-chlorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 7936691
3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide
CID 3468232
3-acetamido-3-(4-methoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
CID 55379448
(E)-3-(3,4-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 1107601
2-[(R)-[2-(4-methoxyanilino)-2-oxoethyl]sulfinyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 51686054
N,4-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 7551211
2-[[2-(4-chlorophenoxy)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4820757

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide (CID 55413486) is (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide is COc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc(OC)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide?
The InChIKey is ZTOZSLOHSPTJJX-RUDMXATFSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-26(24(29)9-4-18-14-21(30-2)16-22(15-18)31-3)17-23(28)25-19-5-7-20(8-6-19)27-10-12-32-13-11-27/h4-9,14-16H,10-13,17H2,1-3H3,(H,25,28)/b9-4+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide?
(E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide has a molecular weight of 439.51 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 55413486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).