methyl 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-5-morpholin-4-ylbenzoate

C23H26N2O4 — CID 134033514

IUPACmethyl 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-5-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)ccc1NC(=O)/C=C/c1ccc(C)cc1C
InChIInChI=1S/C23H26N2O4/c1-16-4-5-18(17(2)14-16)6-9-22(26)24-21-8-7-19(15-20(21)23(27)28-3)25-10-12-29-13-11-25/h4-9,14-15H,10-13H2,1-3H3,(H,24,26)/b9-6+
InChIKeyPBYAGVHIJBKBPR-RMKNXTFCSA-N
MW394.47 g/mol
LogP3.58
Rot. Bonds5

About methyl 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-5-morpholin-4-ylbenzoate

methyl 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-5-morpholin-4-ylbenzoate (PubChem CID 134033514) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-5-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-5-morpholin-4-ylbenzoate
PubChem CID134033514
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-5-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(N2CCOCC2)ccc1NC(=O)/C=C/c1ccc(C)cc1C
InChIInChI=1S/C23H26N2O4/c1-16-4-5-18(17(2)14-16)6-9-22(26)24-21-8-7-19(15-20(21)23(27)28-3)25-10-12-29-13-11-25/h4-9,14-15H,10-13H2,1-3H3,(H,24,26)/b9-6+
InChIKeyPBYAGVHIJBKBPR-RMKNXTFCSA-N
XLogP3.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-5-morpholin-4-ylbenzoate with MolForge

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Related Compounds

methyl 2-[[2-(methylamino)acetyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840940
methyl 2-methyl-4-morpholin-4-ylbenzoate
CID 90024135
methyl 2-[(3-amino-2-methylbutanoyl)amino]-5-morpholin-4-ylbenzoate
CID 120502747
methyl 2-(4-methylpentanoylamino)-5-morpholin-4-ylbenzoate
CID 134033506
methyl 2-(3-aminopropanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840970
methyl 5-methyl-2-(morpholine-4-carbonylamino)benzoate
CID 79151802
methyl 2-[[2-methyl-3-(methylamino)propanoyl]amino]-5-morpholin-4-ylbenzoate
CID 119840953
methyl 2-[(4-amino-3-methoxybutanoyl)amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 120595061
methyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840926
methyl 5-morpholin-4-yl-2-(pyrrolidine-3-carbonylamino)benzoate;dihydrochloride
CID 119840974
methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840954
(E)-3-(2,4-dimethylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 60703625

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-5-morpholin-4-ylbenzoate?
The IUPAC name of methyl 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-5-morpholin-4-ylbenzoate (CID 134033514) is methyl 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-5-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-5-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-5-morpholin-4-ylbenzoate is COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)/C=C/c1ccc(C)cc1C.
What is the InChIKey of methyl 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-5-morpholin-4-ylbenzoate?
The InChIKey is PBYAGVHIJBKBPR-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16-4-5-18(17(2)14-16)6-9-22(26)24-21-8-7-19(15-20(21)23(27)28-3)25-10-12-29-13-11-25/h4-9,14-15H,10-13H2,1-3H3,(H,24,26)/b9-6+.
What are the key properties of methyl 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-5-morpholin-4-ylbenzoate?
methyl 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-5-morpholin-4-ylbenzoate has a molecular weight of 394.47 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]-5-morpholin-4-ylbenzoate is sourced from PubChem (CID 134033514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).