(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide

C18H23NO3 — CID 51287153

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc2c(c1)OCO2)C1CCCCCC1
InChIInChI=1S/C18H23NO3/c1-19(15-6-4-2-3-5-7-15)18(20)11-9-14-8-10-16-17(12-14)22-13-21-16/h8-12,15H,2-7,13H2,1H3/b11-9+
InChIKeyFUGBVXKNKNFISY-PKNBQFBNSA-N
MW301.39 g/mol
LogP3.61
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide (PubChem CID 51287153) 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-cycloheptyl-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide
PubChem CID51287153
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc2c(c1)OCO2)C1CCCCCC1
InChIInChI=1S/C18H23NO3/c1-19(15-6-4-2-3-5-7-15)18(20)11-9-14-8-10-16-17(12-14)22-13-21-16/h8-12,15H,2-7,13H2,1H3/b11-9+
InChIKeyFUGBVXKNKNFISY-PKNBQFBNSA-N
XLogP3.61
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 ≤ 53.61
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-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-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide
CID 10134287
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-dicyclohexylpenta-2,4-dienamide
CID 88780505
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(1-pentan-3-ylpyrrolidin-3-yl)prop-2-enamide;hydrochloride
CID 10271174
3-(4-chlorophenyl)-N-cyclohexyl-N-methylprop-2-enamide
CID 692470
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide
CID 692702
3-(3-bromophenyl)-N-cyclohexyl-N-methylprop-2-enamide
CID 3285208
(E)-N-cyclohexyl-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 6231547
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide
CID 90607056

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide (CID 51287153) is (E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide is CN(C(=O)/C=C/c1ccc2c(c1)OCO2)C1CCCCCC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide?
The InChIKey is FUGBVXKNKNFISY-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H23NO3/c1-19(15-6-4-2-3-5-7-15)18(20)11-9-14-8-10-16-17(12-14)22-13-21-16/h8-12,15H,2-7,13H2,1H3/b11-9+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide has a molecular weight of 301.39 g/mol, XLogP of 3.61, 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-cycloheptyl-N-methylprop-2-enamide is sourced from PubChem (CID 51287153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).