N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl]acetamide

C22H27NO5 — CID 126509230

IUPACN-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl]acetamide
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(NC(C)=O)c3)OCOC2=CC1=O
InChIInChI=1S/C22H27NO5/c1-5-6-17-12-22(21(11-19(17)25)27-13-28-22)14(2)9-16-7-8-20(26-4)18(10-16)23-15(3)24/h5,7-8,10-11,14,17H,1,6,9,12-13H2,2-4H3,(H,23,24)/t14-,17-,22+/m0/s1
InChIKeyBDBFAKLHKDVVRA-ICSGCJEQSA-N
MW385.46 g/mol
LogP3.62
Rot. Bonds7

About N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl]acetamide

N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl]acetamide (PubChem CID 126509230) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl]acetamide
PubChem CID126509230
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC NameN-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl]acetamide
SMILESC=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(NC(C)=O)c3)OCOC2=CC1=O
InChIInChI=1S/C22H27NO5/c1-5-6-17-12-22(21(11-19(17)25)27-13-28-22)14(2)9-16-7-8-20(26-4)18(10-16)23-15(3)24/h5,7-8,10-11,14,17H,1,6,9,12-13H2,2-4H3,(H,23,24)/t14-,17-,22+/m0/s1
InChIKeyBDBFAKLHKDVVRA-ICSGCJEQSA-N
XLogP3.62
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl]acetamide?
The IUPAC name of N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl]acetamide (CID 126509230) is N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl]acetamide.
What is the SMILES notation for N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl]acetamide?
The canonical SMILES for N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl]acetamide is C=CC[C@H]1C[C@]2([C@@H](C)Cc3ccc(OC)c(NC(C)=O)c3)OCOC2=CC1=O.
What is the InChIKey of N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl]acetamide?
The InChIKey is BDBFAKLHKDVVRA-ICSGCJEQSA-N. The full InChI is InChI=1S/C22H27NO5/c1-5-6-17-12-22(21(11-19(17)25)27-13-28-22)14(2)9-16-7-8-20(26-4)18(10-16)23-15(3)24/h5,7-8,10-11,14,17H,1,6,9,12-13H2,2-4H3,(H,23,24)/t14-,17-,22+/m0/s1.
What are the key properties of N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl]acetamide?
N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl]acetamide has a molecular weight of 385.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-2-[(3aR,5S)-6-oxo-5-prop-2-enyl-4,5-dihydro-1,3-benzodioxol-3a-yl]propyl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 126509230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).