(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride

C20H29ClN2O3 — CID 10271174

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride
SMILESCCC(CC)N1CCC(N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)C1.Cl
InChIInChI=1S/C20H28N2O3.ClH/c1-4-16(5-2)22-11-10-17(13-22)21(3)20(23)9-7-15-6-8-18-19(12-15)25-14-24-18;/h6-9,12,16-17H,4-5,10-11,13-14H2,1-3H3;1H/b9-7+;
InChIKeyJHEMGCDSALWQGX-BXTVWIJMSA-N
MW380.92 g/mol
LogP3.57
Rot. Bonds6

About (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride

(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride (PubChem CID 10271174) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride
PubChem CID10271174
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride
SMILESCCC(CC)N1CCC(N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)C1.Cl
InChIInChI=1S/C20H28N2O3.ClH/c1-4-16(5-2)22-11-10-17(13-22)21(3)20(23)9-7-15-6-8-18-19(12-15)25-14-24-18;/h6-9,12,16-17H,4-5,10-11,13-14H2,1-3H3;1H/b9-7+;
InChIKeyJHEMGCDSALWQGX-BXTVWIJMSA-N
XLogP3.57
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 53.57
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-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide
CID 10134287
(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide
CID 51287153
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide
CID 32915720
3-(1,3-benzodioxol-5-yl)-N-methyl-N-piperidin-3-ylprop-2-enamide
CID 77003154
3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide
CID 76994725
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 19004615
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673467
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide
CID 90607056
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(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)-1-[(2R)-2-ethylpiperidin-1-yl]prop-2-en-1-one
CID 692638
(E)-3-(1,3-benzodioxol-5-yl)-N-phenyl-N-(1-sulfanylpropyl)prop-2-enamide
CID 146661400

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride (CID 10271174) is (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride is CCC(CC)N1CCC(N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)C1.Cl.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride?
The InChIKey is JHEMGCDSALWQGX-BXTVWIJMSA-N. The full InChI is InChI=1S/C20H28N2O3.ClH/c1-4-16(5-2)22-11-10-17(13-22)21(3)20(23)9-7-15-6-8-18-19(12-15)25-14-24-18;/h6-9,12,16-17H,4-5,10-11,13-14H2,1-3H3;1H/b9-7+;.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride?
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride has a molecular weight of 380.92 g/mol, XLogP of 3.57, 6 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-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 10271174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).