(E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride

C17H25ClN2O5 — CID 175804582

IUPAC(E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride
SMILESCl.NCCOCCOCCNC(=O)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H24N2O5.ClH/c18-5-7-21-9-10-22-8-6-19-17(20)4-2-14-1-3-15-16(13-14)24-12-11-23-15;/h1-4,13H,5-12,18H2,(H,19,20);1H/b4-2+;
InChIKeyUSBVXFSHMIXLED-VEELZWTKSA-N
MW372.85 g/mol
LogP1.00
Rot. Bonds10

About (E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride

(E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride (PubChem CID 175804582) has the molecular formula C17H25ClN2O5 and a molecular weight of 372.85 g/mol. Its IUPAC name is (E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride
PubChem CID175804582
Molecular FormulaC17H25ClN2O5
Molecular Weight372.85 g/mol
Exact Mass372.15
IUPAC Name(E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride
SMILESCl.NCCOCCOCCNC(=O)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H24N2O5.ClH/c18-5-7-21-9-10-22-8-6-19-17(20)4-2-14-1-3-15-16(13-14)24-12-11-23-15;/h1-4,13H,5-12,18H2,(H,19,20);1H/b4-2+;
InChIKeyUSBVXFSHMIXLED-VEELZWTKSA-N
XLogP1.00
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 51.00
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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-phenylprop-2-enamide;hydrochloride
CID 169083645
N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78778921
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylmethoxyethyl)prop-2-enamide
CID 99818521
(E)-N-[2-(2-aminoethoxy)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 82354263
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9301176
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]prop-2-enamide
CID 49357640
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 78780818
3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 169481919
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride (CID 175804582) is (E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride is Cl.NCCOCCOCCNC(=O)/C=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride?
The InChIKey is USBVXFSHMIXLED-VEELZWTKSA-N. The full InChI is InChI=1S/C17H24N2O5.ClH/c18-5-7-21-9-10-22-8-6-19-17(20)4-2-14-1-3-15-16(13-14)24-12-11-23-15;/h1-4,13H,5-12,18H2,(H,19,20);1H/b4-2+;.
What are the key properties of (E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride?
(E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride has a molecular weight of 372.85 g/mol, XLogP of 1.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 175804582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).