2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine;(E)-N-(2-methoxyethyl)-3-phenylprop-2-enamide;(E)-3-phenylprop-2-enoyl chloride

C30H43ClN2O7 — CID 158274311

IUPAC2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine;(E)-N-(2-methoxyethyl)-3-phenylprop-2-enamide;(E)-3-phenylprop-2-enoyl chloride
SMILESCOCCNC(=O)/C=C/c1ccccc1.COCCOCCOCCOCCN.O=C(Cl)/C=C/c1ccccc1
InChIInChI=1S/C12H15NO2.C9H7ClO.C9H21NO4/c1-15-10-9-13-12(14)8-7-11-5-3-2-4-6-11;10-9(11)7-6-8-4-2-1-3-5-8;1-11-4-5-13-8-9-14-7-6-12-3-2-10/h2-8H,9-10H2,1H3,(H,13,14);1-7H;2-10H2,1H3/b8-7+;7-6+;
InChIKeyGJKMRZRSTWXBTO-NHFBBFJXSA-N
MW579.13 g/mol
LogP3.57
Rot. Bonds18

About 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine;(E)-N-(2-methoxyethyl)-3-phenylprop-2-enamide;(E)-3-phenylprop-2-enoyl chloride

2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine;(E)-N-(2-methoxyethyl)-3-phenylprop-2-enamide;(E)-3-phenylprop-2-enoyl chloride (PubChem CID 158274311) has the molecular formula C30H43ClN2O7 and a molecular weight of 579.13 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine;(E)-N-(2-methoxyethyl)-3-phenylprop-2-enamide;(E)-3-phenylprop-2-enoyl chloride.

Molecular Properties

Compound Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine;(E)-N-(2-methoxyethyl)-3-phenylprop-2-enamide;(E)-3-phenylprop-2-enoyl chloride
PubChem CID158274311
Molecular FormulaC30H43ClN2O7
Molecular Weight579.13 g/mol
Exact Mass578.28
IUPAC Name2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine;(E)-N-(2-methoxyethyl)-3-phenylprop-2-enamide;(E)-3-phenylprop-2-enoyl chloride
SMILESCOCCNC(=O)/C=C/c1ccccc1.COCCOCCOCCOCCN.O=C(Cl)/C=C/c1ccccc1
InChIInChI=1S/C12H15NO2.C9H7ClO.C9H21NO4/c1-15-10-9-13-12(14)8-7-11-5-3-2-4-6-11;10-9(11)7-6-8-4-2-1-3-5-8;1-11-4-5-13-8-9-14-7-6-12-3-2-10/h2-8H,9-10H2,1H3,(H,13,14);1-7H;2-10H2,1H3/b8-7+;7-6+;
InChIKeyGJKMRZRSTWXBTO-NHFBBFJXSA-N
XLogP3.57
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.13
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-phenylprop-2-enamide;hydrochloride
CID 169083645
(E)-N-[2-(2-aminoethoxy)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 82354263
(E)-3-phenyl-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]prop-2-enamide
CID 155475641
N-cyclopropyl-4-[(E)-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]benzamide
CID 35551214
(E)-N-(3-hydroxy-4-methoxybutyl)-3-phenylprop-2-enamide
CID 113343565
(E)-3-(4-acetamidophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 51339871
N-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2927461
N-[2-(methylamino)ethyl]-3-phenylprop-2-enamide
CID 76948085
methyl 4-[(E)-3-oxo-3-(2-phenoxyethylamino)prop-1-enyl]benzoate
CID 26903189
4-[(E)-3-[3-(2-methoxyethoxy)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134035141
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-diazo-4-phenylbut-3-enoate
CID 101347854

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine;(E)-N-(2-methoxyethyl)-3-phenylprop-2-enamide;(E)-3-phenylprop-2-enoyl chloride?
The IUPAC name of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine;(E)-N-(2-methoxyethyl)-3-phenylprop-2-enamide;(E)-3-phenylprop-2-enoyl chloride (CID 158274311) is 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine;(E)-N-(2-methoxyethyl)-3-phenylprop-2-enamide;(E)-3-phenylprop-2-enoyl chloride.
What is the SMILES notation for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine;(E)-N-(2-methoxyethyl)-3-phenylprop-2-enamide;(E)-3-phenylprop-2-enoyl chloride?
The canonical SMILES for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine;(E)-N-(2-methoxyethyl)-3-phenylprop-2-enamide;(E)-3-phenylprop-2-enoyl chloride is COCCNC(=O)/C=C/c1ccccc1.COCCOCCOCCOCCN.O=C(Cl)/C=C/c1ccccc1.
What is the InChIKey of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine;(E)-N-(2-methoxyethyl)-3-phenylprop-2-enamide;(E)-3-phenylprop-2-enoyl chloride?
The InChIKey is GJKMRZRSTWXBTO-NHFBBFJXSA-N. The full InChI is InChI=1S/C12H15NO2.C9H7ClO.C9H21NO4/c1-15-10-9-13-12(14)8-7-11-5-3-2-4-6-11;10-9(11)7-6-8-4-2-1-3-5-8;1-11-4-5-13-8-9-14-7-6-12-3-2-10/h2-8H,9-10H2,1H3,(H,13,14);1-7H;2-10H2,1H3/b8-7+;7-6+;.
What are the key properties of 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine;(E)-N-(2-methoxyethyl)-3-phenylprop-2-enamide;(E)-3-phenylprop-2-enoyl chloride?
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine;(E)-N-(2-methoxyethyl)-3-phenylprop-2-enamide;(E)-3-phenylprop-2-enoyl chloride has a molecular weight of 579.13 g/mol, XLogP of 3.57, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine;(E)-N-(2-methoxyethyl)-3-phenylprop-2-enamide;(E)-3-phenylprop-2-enoyl chloride is sourced from PubChem (CID 158274311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).