(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide

C18H24N2O3 — CID 99970851

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide
SMILESCN1CCC(CCNC(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H24N2O3/c1-20-10-7-14(8-11-20)6-9-19-18(21)5-3-15-2-4-16-17(12-15)23-13-22-16/h2-5,12,14H,6-11,13H2,1H3,(H,19,21)/b5-3+
InChIKeyOTEKFCQZGWFGJJ-HWKANZROSA-N
MW316.40 g/mol
LogP2.28
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide (PubChem CID 99970851) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide
PubChem CID99970851
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide
SMILESCN1CCC(CCNC(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H24N2O3/c1-20-10-7-14(8-11-20)6-9-19-18(21)5-3-15-2-4-16-17(12-15)23-13-22-16/h2-5,12,14H,6-11,13H2,1H3,(H,19,21)/b5-3+
InChIKeyOTEKFCQZGWFGJJ-HWKANZROSA-N
XLogP2.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide
CID 2171808
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842683
(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-(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
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]prop-2-enamide
CID 121139281
3-(1,3-benzodioxol-5-yl)-N-[2-(3-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl)ethyl]prop-2-enamide
CID 171137333
(E)-3-(1,3-benzodioxol-5-yl)-N-(oxiran-2-ylmethyl)prop-2-enamide
CID 102548477
6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
CID 23092236
3-(1,3-benzodioxol-5-yl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide
CID 76994597

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide (CID 99970851) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide is CN1CCC(CCNC(=O)/C=C/c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide?
The InChIKey is OTEKFCQZGWFGJJ-HWKANZROSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-20-10-7-14(8-11-20)6-9-19-18(21)5-3-15-2-4-16-17(12-15)23-13-22-16/h2-5,12,14H,6-11,13H2,1H3,(H,19,21)/b5-3+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide has a molecular weight of 316.40 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1-methylpiperidin-4-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 99970851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).