(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide

C20H29N2O3+ — CID 9473020

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H28N2O3/c1-16-5-2-3-11-22(16)12-4-10-21-20(23)9-7-17-6-8-18-19(15-17)25-14-13-24-18/h6-9,15-16H,2-5,10-14H2,1H3,(H,21,23)/p+1/b9-7+/t16-/m0/s1
InChIKeyGIHNZGQKEGFQRV-DYLHUKMJSA-O
MW345.46 g/mol
LogP1.43
Rot. Bonds6

About (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide (PubChem CID 9473020) has the molecular formula C20H29N2O3+ and a molecular weight of 345.46 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide
PubChem CID9473020
Molecular FormulaC20H29N2O3+
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide
SMILESC[C@H]1CCCC[NH+]1CCCNC(=O)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H28N2O3/c1-16-5-2-3-11-22(16)12-4-10-21-20(23)9-7-17-6-8-18-19(15-17)25-14-13-24-18/h6-9,15-16H,2-5,10-14H2,1H3,(H,21,23)/p+1/b9-7+/t16-/m0/s1
InChIKeyGIHNZGQKEGFQRV-DYLHUKMJSA-O
XLogP1.43
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-chloro-4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide
CID 9473306
(E)-3-(4-methoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide
CID 9472420
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-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
(E)-N-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26697363
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
(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-octadecylprop-2-enamide
CID 10765688
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]prop-2-enamide
CID 49357640
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
CID 23092236
(E)-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide;hydrochloride
CID 175804582

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide (CID 9473020) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide is C[C@H]1CCCC[NH+]1CCCNC(=O)/C=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide?
The InChIKey is GIHNZGQKEGFQRV-DYLHUKMJSA-O. The full InChI is InChI=1S/C20H28N2O3/c1-16-5-2-3-11-22(16)12-4-10-21-20(23)9-7-17-6-8-18-19(15-17)25-14-13-24-18/h6-9,15-16H,2-5,10-14H2,1H3,(H,21,23)/p+1/b9-7+/t16-/m0/s1.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide has a molecular weight of 345.46 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]prop-2-enamide is sourced from PubChem (CID 9473020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).