N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide

C20H25NO3 — CID 11045666

IUPACN-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide
SMILESC=CC1=C[C@H]2OC(C)(C)O[C@H]2[C@@H](N(Cc2ccccc2)C(C)=O)C1
InChIInChI=1S/C20H25NO3/c1-5-15-11-17(19-18(12-15)23-20(3,4)24-19)21(14(2)22)13-16-9-7-6-8-10-16/h5-10,12,17-19H,1,11,13H2,2-4H3/t17-,18+,19-/m0/s1
InChIKeySMUUKHHQOSPQHM-OTWHNJEPSA-N
MW327.42 g/mol
LogP3.44
Rot. Bonds4

About N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide

N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide (PubChem CID 11045666) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide.

Molecular Properties

Compound NameN-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide
PubChem CID11045666
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC NameN-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide
SMILESC=CC1=C[C@H]2OC(C)(C)O[C@H]2[C@@H](N(Cc2ccccc2)C(C)=O)C1
InChIInChI=1S/C20H25NO3/c1-5-15-11-17(19-18(12-15)23-20(3,4)24-19)21(14(2)22)13-16-9-7-6-8-10-16/h5-10,12,17-19H,1,11,13H2,2-4H3/t17-,18+,19-/m0/s1
InChIKeySMUUKHHQOSPQHM-OTWHNJEPSA-N
XLogP3.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide
CID 134881147
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166714
N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine
CID 10733249
(2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one
CID 14133093
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]-N-prop-2-enylbut-3-en-1-amine
CID 56651054
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-[(1S)-1-phenylethyl]-3,6-dihydro-2H-pyridine
CID 56651055
tert-butyl (E)-3-[(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl]prop-2-enoate
CID 102529015
N-{(1r,2r)-2-(allyloxy)cyclohexyl}-N-{(s)-1-phenylethyl}acetamide
CID 129861341
(Z,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-2-enal
CID 134836022
ethyl (4R)-2-[(2R,3S)-2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 134907824
ethyl (4R)-4-phenyl-2-[(2R,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]-1,3-oxazolidine-3-carboxylate
CID 134907845
ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate
CID 138966865

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide?
The IUPAC name of N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide (CID 11045666) is N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide.
What is the SMILES notation for N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide?
The canonical SMILES for N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide is C=CC1=C[C@H]2OC(C)(C)O[C@H]2[C@@H](N(Cc2ccccc2)C(C)=O)C1.
What is the InChIKey of N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide?
The InChIKey is SMUUKHHQOSPQHM-OTWHNJEPSA-N. The full InChI is InChI=1S/C20H25NO3/c1-5-15-11-17(19-18(12-15)23-20(3,4)24-19)21(14(2)22)13-16-9-7-6-8-10-16/h5-10,12,17-19H,1,11,13H2,2-4H3/t17-,18+,19-/m0/s1.
What are the key properties of N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide?
N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide has a molecular weight of 327.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,7aR)-6-ethenyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]-N-benzylacetamide is sourced from PubChem (CID 11045666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).