4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate

C20H28N2O6 — CID 122597611

IUPAC4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate
SMILESC=CC(=O)OCCCCONCc1cccc(CNOCCOC(=O)C=C)c1
InChIInChI=1S/C20H28N2O6/c1-3-19(23)25-10-5-6-11-27-21-15-17-8-7-9-18(14-17)16-22-28-13-12-26-20(24)4-2/h3-4,7-9,14,21-22H,1-2,5-6,10-13,15-16H2
InChIKeyACTJZPVSBOHGHL-UHFFFAOYSA-N
MW392.45 g/mol
LogP1.97
Rot. Bonds16

About 4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate

4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate (PubChem CID 122597611) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate.

Molecular Properties

Compound Name4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate
PubChem CID122597611
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate
SMILESC=CC(=O)OCCCCONCc1cccc(CNOCCOC(=O)C=C)c1
InChIInChI=1S/C20H28N2O6/c1-3-19(23)25-10-5-6-11-27-21-15-17-8-7-9-18(14-17)16-22-28-13-12-26-20(24)4-2/h3-4,7-9,14,21-22H,1-2,5-6,10-13,15-16H2
InChIKeyACTJZPVSBOHGHL-UHFFFAOYSA-N
XLogP1.97
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate with MolForge

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Related Compounds

6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate
CID 54000261
6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate
CID 89073143
[2-[[[3-(aminomethyl)phenyl]methylamino]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 122597609
3-(2-phenylethoxy)propyl prop-2-enoate
CID 141394105
[2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 122597612
2-(4-benzylphenyl)ethyl prop-2-enoate
CID 18316835
2-[[2-(2-prop-2-enoyloxyethoxycarbamoyl)benzoyl]amino]oxyethyl prop-2-enoate
CID 88525710
6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
4-[2-[3-[2-(2-prop-2-enoyloxyethoxycarbonylamino)propan-2-yl]phenyl]propan-2-ylcarbamoyloxy]butyl prop-2-enoate
CID 122597569

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate?
The IUPAC name of 4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate (CID 122597611) is 4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate.
What is the SMILES notation for 4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate?
The canonical SMILES for 4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate is C=CC(=O)OCCCCONCc1cccc(CNOCCOC(=O)C=C)c1.
What is the InChIKey of 4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate?
The InChIKey is ACTJZPVSBOHGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-3-19(23)25-10-5-6-11-27-21-15-17-8-7-9-18(14-17)16-22-28-13-12-26-20(24)4-2/h3-4,7-9,14,21-22H,1-2,5-6,10-13,15-16H2.
What are the key properties of 4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate?
4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate has a molecular weight of 392.45 g/mol, XLogP of 1.97, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate is sourced from PubChem (CID 122597611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).