3-(1,3-benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one

C21H21NO4 — CID 2940243

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C=C(NCc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C21H21NO4/c1-24-19-5-3-15(4-6-19)16-9-17(11-18(23)10-16)22-12-14-2-7-20-21(8-14)26-13-25-20/h2-8,11,16,22H,9-10,12-13H2,1H3
InChIKeyGRHQAIOTJQZNOJ-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.54
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one

3-(1,3-benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 2940243) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID2940243
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C=C(NCc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C21H21NO4/c1-24-19-5-3-15(4-6-19)16-9-17(11-18(23)10-16)22-12-14-2-7-20-21(8-14)26-13-25-20/h2-8,11,16,22H,9-10,12-13H2,1H3
InChIKeyGRHQAIOTJQZNOJ-UHFFFAOYSA-N
XLogP3.54
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one (CID 2940243) is 3-(1,3-benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C=C(NCc3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is GRHQAIOTJQZNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-24-19-5-3-15(4-6-19)16-9-17(11-18(23)10-16)22-12-14-2-7-20-21(8-14)26-13-25-20/h2-8,11,16,22H,9-10,12-13H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
3-(1,3-benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 351.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 2940243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).