2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate

C20H28N2O6 — CID 155475619

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate
SMILESCC(=O)Nc1ccc(/C=C/C(=O)OCCOCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H28N2O6/c1-15(23)22-17-8-5-16(6-9-17)7-10-18(24)27-14-13-26-12-11-21-19(25)28-20(2,3)4/h5-10H,11-14H2,1-4H3,(H,21,25)(H,22,23)/b10-7+
InChIKeyOOZCOGFYHXIGBS-JXMROGBWSA-N
MW392.45 g/mol
LogP2.74
Rot. Bonds9

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate (PubChem CID 155475619) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate
PubChem CID155475619
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate
SMILESCC(=O)Nc1ccc(/C=C/C(=O)OCCOCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H28N2O6/c1-15(23)22-17-8-5-16(6-9-17)7-10-18(24)27-14-13-26-12-11-21-19(25)28-20(2,3)4/h5-10H,11-14H2,1-4H3,(H,21,25)(H,22,23)/b10-7+
InChIKeyOOZCOGFYHXIGBS-JXMROGBWSA-N
XLogP2.74
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-phenylpenta-2,4-dienoate
CID 169083647
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 155475796
3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 155475666
tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate
CID 165430538
tert-butyl N-[2-(4-acetamidoanilino)ethyl]carbamate
CID 115628869
tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate
CID 157037033
2-[2-(tert-butylamino)ethoxy]ethyl (E)-3-phenylprop-2-enoate
CID 163977114
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
CID 141484456
(E)-3-(4-acetamidophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 51339871
2-[2-(methylamino)ethoxy]ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 155475590
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate (CID 155475619) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate is CC(=O)Nc1ccc(/C=C/C(=O)OCCOCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate?
The InChIKey is OOZCOGFYHXIGBS-JXMROGBWSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-15(23)22-17-8-5-16(6-9-17)7-10-18(24)27-14-13-26-12-11-21-19(25)28-20(2,3)4/h5-10H,11-14H2,1-4H3,(H,21,25)(H,22,23)/b10-7+.
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate has a molecular weight of 392.45 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate is sourced from PubChem (CID 155475619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).