N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide

C18H17ClN2O5 — CID 34447783

IUPACN-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NCCNC(=O)c1ccco1
InChIInChI=1S/C18H17ClN2O5/c19-13-10-12(11-15-17(13)26-9-8-25-15)3-4-16(22)20-5-6-21-18(23)14-2-1-7-24-14/h1-4,7,10-11H,5-6,8-9H2,(H,20,22)(H,21,23)/b4-3+
InChIKeyMMORNBSXDHTHOX-ONEGZZNKSA-N
MW376.80 g/mol
LogP2.26
Rot. Bonds6

About N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide

N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide (PubChem CID 34447783) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
PubChem CID34447783
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC NameN-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NCCNC(=O)c1ccco1
InChIInChI=1S/C18H17ClN2O5/c19-13-10-12(11-15-17(13)26-9-8-25-15)3-4-16(22)20-5-6-21-18(23)14-2-1-7-24-14/h1-4,7,10-11H,5-6,8-9H2,(H,20,22)(H,21,23)/b4-3+
InChIKeyMMORNBSXDHTHOX-ONEGZZNKSA-N
XLogP2.26
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]furan-2-carbohydrazide
CID 9428090
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78794635
N-[2-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]ethyl]-3-methoxybenzamide
CID 75532223
N-[2-[[(Z)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]ethyl]-3-methoxybenzamide
CID 97357503
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210517
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]prop-2-enamide
CID 41413083
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163363
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224860
(E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 24563528
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(dimethylamino)-2-phenylethyl]prop-2-enamide
CID 55363153
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide
CID 9180339
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661014

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide (CID 34447783) is N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide is O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)NCCNC(=O)c1ccco1.
What is the InChIKey of N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide?
The InChIKey is MMORNBSXDHTHOX-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c19-13-10-12(11-15-17(13)26-9-8-25-15)3-4-16(22)20-5-6-21-18(23)14-2-1-7-24-14/h1-4,7,10-11H,5-6,8-9H2,(H,20,22)(H,21,23)/b4-3+.
What are the key properties of N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide?
N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide has a molecular weight of 376.80 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 34447783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).