(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

C24H28ClN3O7 — CID 70245016

IUPAC(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
SMILESCl.O.O=C(/C=C/c1ccc2c(c1)OCO2)NCCNCCNC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C24H25N3O6.ClH.H2O/c28-23(7-3-17-1-5-19-21(13-17)32-15-30-19)26-11-9-25-10-12-27-24(29)8-4-18-2-6-20-22(14-18)33-16-31-20;;/h1-8,13-14,25H,9-12,15-16H2,(H,26,28)(H,27,29);1H;1H2/b7-3+,8-4+;;
InChIKeyLISFZKXKSSYXDU-SAVPNDSOSA-N
MW505.96 g/mol
LogP1.29
Rot. Bonds10

About (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

(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 (PubChem CID 70245016) has the molecular formula C24H28ClN3O7 and a molecular weight of 505.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70245016
Molecular FormulaC24H28ClN3O7
Molecular Weight505.96 g/mol
Exact Mass505.16
IUPAC Name(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
SMILESCl.O.O=C(/C=C/c1ccc2c(c1)OCO2)NCCNCCNC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C24H25N3O6.ClH.H2O/c28-23(7-3-17-1-5-19-21(13-17)32-15-30-19)26-11-9-25-10-12-27-24(29)8-4-18-2-6-20-22(14-18)33-16-31-20;;/h1-8,13-14,25H,9-12,15-16H2,(H,26,28)(H,27,29);1H;1H2/b7-3+,8-4+;;
InChIKeyLISFZKXKSSYXDU-SAVPNDSOSA-N
XLogP1.29
TPSA138.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.96
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(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-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688
6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
CID 23092236
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-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]prop-2-enamide
CID 121132457
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclobutyl)methyl]prop-2-enamide
CID 115643334
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 5350424
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
CID 11336383
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842683
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.O.O=C(/C=C/c1ccc2c(c1)OCO2)NCCNCCNC(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (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?
The InChIKey is LISFZKXKSSYXDU-SAVPNDSOSA-N. The full InChI is InChI=1S/C24H25N3O6.ClH.H2O/c28-23(7-3-17-1-5-19-21(13-17)32-15-30-19)26-11-9-25-10-12-27-24(29)8-4-18-2-6-20-22(14-18)33-16-31-20;;/h1-8,13-14,25H,9-12,15-16H2,(H,26,28)(H,27,29);1H;1H2/b7-3+,8-4+;;.
What are the key properties of (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?
(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 has a molecular weight of 505.96 g/mol, XLogP of 1.29, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70245016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).