(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide

C18H23NO3 — CID 32915720

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide
SMILESCC1CCC(N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H23NO3/c1-13-3-7-15(8-4-13)19(2)18(20)10-6-14-5-9-16-17(11-14)22-12-21-16/h5-6,9-11,13,15H,3-4,7-8,12H2,1-2H3/b10-6+
InChIKeyQEHBCBJCTAMUBK-UXBLZVDNSA-N
MW301.39 g/mol
LogP3.47
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide (PubChem CID 32915720) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide
PubChem CID32915720
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide
SMILESCC1CCC(N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H23NO3/c1-13-3-7-15(8-4-13)19(2)18(20)10-6-14-5-9-16-17(11-14)22-12-21-16/h5-6,9-11,13,15H,3-4,7-8,12H2,1-2H3/b10-6+
InChIKeyQEHBCBJCTAMUBK-UXBLZVDNSA-N
XLogP3.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)prop-2-enamide;hydrochloride
CID 19004615
3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide
CID 76994725
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
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide
CID 10134287
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide
CID 90607056
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 29056887
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-methylamino]acetate
CID 43407445
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-hydroxy-N-methylprop-2-enamide
CID 54468623

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide (CID 32915720) is (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide is CC1CCC(N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide?
The InChIKey is QEHBCBJCTAMUBK-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13-3-7-15(8-4-13)19(2)18(20)10-6-14-5-9-16-17(11-14)22-12-21-16/h5-6,9-11,13,15H,3-4,7-8,12H2,1-2H3/b10-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide has a molecular weight of 301.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 32915720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).