[4-(2-methylpropyl)morpholin-2-yl]methyl (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate

C20H29NO4 — CID 78831837

IUPAC[4-(2-methylpropyl)morpholin-2-yl]methyl (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate
SMILESCOc1ccc(C)cc1/C=C/C(=O)OCC1CN(CC(C)C)CCO1
InChIInChI=1S/C20H29NO4/c1-15(2)12-21-9-10-24-18(13-21)14-25-20(22)8-6-17-11-16(3)5-7-19(17)23-4/h5-8,11,15,18H,9-10,12-14H2,1-4H3/b8-6+
InChIKeyMLCIUFBOBCTJCD-SOFGYWHQSA-N
MW347.46 g/mol
LogP2.92
Rot. Bonds7

About [4-(2-methylpropyl)morpholin-2-yl]methyl (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate

[4-(2-methylpropyl)morpholin-2-yl]methyl (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate (PubChem CID 78831837) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is [4-(2-methylpropyl)morpholin-2-yl]methyl (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(2-methylpropyl)morpholin-2-yl]methyl (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate
PubChem CID78831837
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name[4-(2-methylpropyl)morpholin-2-yl]methyl (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate
SMILESCOc1ccc(C)cc1/C=C/C(=O)OCC1CN(CC(C)C)CCO1
InChIInChI=1S/C20H29NO4/c1-15(2)12-21-9-10-24-18(13-21)14-25-20(22)8-6-17-11-16(3)5-7-19(17)23-4/h5-8,11,15,18H,9-10,12-14H2,1-4H3/b8-6+
InChIKeyMLCIUFBOBCTJCD-SOFGYWHQSA-N
XLogP2.92
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylpropyl)morpholin-2-yl]methyl 3-(3-methylphenyl)propanoate
CID 78831866
[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 9380725
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
[4-(2-methylpropyl)morpholin-2-yl]methyl 3-(difluoromethoxy)benzoate
CID 78830796
(E)-3-(2-methoxy-5-methylphenyl)-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 24505100
[4-(2-methylpropyl)morpholin-2-yl]methyl cyclobutanecarboxylate
CID 78832861
[4-(2-methylpropyl)morpholin-2-yl]methyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 78825962
[4-(2-methylpropyl)morpholin-2-yl]methyl 4,5-dichloro-1H-pyrrole-2-carboxylate
CID 78846665
2-(5-methyl-2-propan-2-ylphenoxy)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]acetamide
CID 46684442
[(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 95250882
[(2R)-4-benzylmorpholin-2-yl]methyl (E)-3-(3-chlorophenyl)prop-2-enoate
CID 95338288
[4-(2-methylpropyl)morpholin-2-yl]methyl 3-(3-fluorophenyl)propanoate
CID 78831870

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)morpholin-2-yl]methyl (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate?
The IUPAC name of [4-(2-methylpropyl)morpholin-2-yl]methyl (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate (CID 78831837) is [4-(2-methylpropyl)morpholin-2-yl]methyl (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate.
What is the SMILES notation for [4-(2-methylpropyl)morpholin-2-yl]methyl (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate?
The canonical SMILES for [4-(2-methylpropyl)morpholin-2-yl]methyl (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate is COc1ccc(C)cc1/C=C/C(=O)OCC1CN(CC(C)C)CCO1.
What is the InChIKey of [4-(2-methylpropyl)morpholin-2-yl]methyl (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate?
The InChIKey is MLCIUFBOBCTJCD-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H29NO4/c1-15(2)12-21-9-10-24-18(13-21)14-25-20(22)8-6-17-11-16(3)5-7-19(17)23-4/h5-8,11,15,18H,9-10,12-14H2,1-4H3/b8-6+.
What are the key properties of [4-(2-methylpropyl)morpholin-2-yl]methyl (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate?
[4-(2-methylpropyl)morpholin-2-yl]methyl (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate has a molecular weight of 347.46 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)morpholin-2-yl]methyl (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate is sourced from PubChem (CID 78831837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).