(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide

C20H26N2O3 — CID 10134287

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc2c(c1)OCO2)C1CCCN(CC2CC2)C1
InChIInChI=1S/C20H26N2O3/c1-21(17-3-2-10-22(13-17)12-16-4-5-16)20(23)9-7-15-6-8-18-19(11-15)25-14-24-18/h6-9,11,16-17H,2-5,10,12-14H2,1H3/b9-7+
InChIKeyWLOZQGVSQVKHHO-VQHVLOKHSA-N
MW342.44 g/mol
LogP2.76
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide (PubChem CID 10134287) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide
PubChem CID10134287
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc2c(c1)OCO2)C1CCCN(CC2CC2)C1
InChIInChI=1S/C20H26N2O3/c1-21(17-3-2-10-22(13-17)12-16-4-5-16)20(23)9-7-15-6-8-18-19(11-15)25-14-24-18/h6-9,11,16-17H,2-5,10,12-14H2,1H3/b9-7+
InChIKeyWLOZQGVSQVKHHO-VQHVLOKHSA-N
XLogP2.76
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
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-cycloheptyl-N-methylprop-2-enamide
CID 51287153
3-(1,3-benzodioxol-5-yl)-N-methyl-N-piperidin-3-ylprop-2-enamide
CID 77003154
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride
CID 10271174
3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide
CID 76994725
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide
CID 32915720
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 58697188
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide
CID 90607056
ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 885010
ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-methylamino]acetate
CID 43407445

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide (CID 10134287) is (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide is CN(C(=O)/C=C/c1ccc2c(c1)OCO2)C1CCCN(CC2CC2)C1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide?
The InChIKey is WLOZQGVSQVKHHO-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-21(17-3-2-10-22(13-17)12-16-4-5-16)20(23)9-7-15-6-8-18-19(11-15)25-14-24-18/h6-9,11,16-17H,2-5,10,12-14H2,1H3/b9-7+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide has a molecular weight of 342.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 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-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 10134287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).