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

C22H27NO3 — CID 3581732

IUPACN-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCC(NC(=O)C=Cc1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27NO3/c1-14(22-10-16-6-17(11-22)8-18(7-16)12-22)23-21(24)5-3-15-2-4-19-20(9-15)26-13-25-19/h2-5,9,14,16-18H,6-8,10-13H2,1H3,(H,23,24)
InChIKeyBSSKZYQRWDVLCN-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.15
Rot. Bonds4

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

N-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 3581732) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID3581732
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC NameN-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCC(NC(=O)C=Cc1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H27NO3/c1-14(22-10-16-6-17(11-22)8-18(7-16)12-22)23-21(24)5-3-15-2-4-19-20(9-15)26-13-25-19/h2-5,9,14,16-18H,6-8,10-13H2,1H3,(H,23,24)
InChIKeyBSSKZYQRWDVLCN-UHFFFAOYSA-N
XLogP4.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1-adamantyl)ethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 3301196
(E)-N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 7405594
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 7929667
(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide
CID 114389707
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 29110794
N-(1-amino-3-methylbutan-2-yl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 77058207
3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 72688716
N-[1-(1-adamantyl)ethylcarbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 5129251
N-[[(1R)-1-(1-adamantyl)ethyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 39381189
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
CID 43010635

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide (CID 3581732) is N-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide is CC(NC(=O)C=Cc1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is BSSKZYQRWDVLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-14(22-10-16-6-17(11-22)8-18(7-16)12-22)23-21(24)5-3-15-2-4-19-20(9-15)26-13-25-19/h2-5,9,14,16-18H,6-8,10-13H2,1H3,(H,23,24).
What are the key properties of N-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide?
N-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 353.46 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-3-(1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 3581732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).