(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide

C19H19N3O5 — CID 9278702

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5/c23-19(8-6-14-5-7-17-18(13-14)27-12-11-26-17)21-10-9-20-15-3-1-2-4-16(15)22(24)25/h1-8,13,20H,9-12H2,(H,21,23)/b8-6+
InChIKeyNPTNCDSVJMLUQK-SOFGYWHQSA-N
MW369.38 g/mol
LogP2.61
Rot. Bonds7

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

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide (PubChem CID 9278702) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide
PubChem CID9278702
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5/c23-19(8-6-14-5-7-17-18(13-14)27-12-11-26-17)21-10-9-20-15-3-1-2-4-16(15)22(24)25/h1-8,13,20H,9-12H2,(H,21,23)/b8-6+
InChIKeyNPTNCDSVJMLUQK-SOFGYWHQSA-N
XLogP2.61
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.61
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78778921
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623507
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 2781212
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(2-nitroanilino)ethyl]propanamide
CID 55615747
propan-2-yl 3-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55440276
(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
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide
CID 55408654
(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
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 5350424
N-[2-(2-nitroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51221370
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide (CID 9278702) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCCO2)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide?
The InChIKey is NPTNCDSVJMLUQK-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H19N3O5/c23-19(8-6-14-5-7-17-18(13-14)27-12-11-26-17)21-10-9-20-15-3-1-2-4-16(15)22(24)25/h1-8,13,20H,9-12H2,(H,21,23)/b8-6+.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide has a molecular weight of 369.38 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide is sourced from PubChem (CID 9278702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).