2-[1-[7a-hydroxy-3a-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-yl-benzylamino]-1-phenylethanone

C27H31NO5 — CID 20507313

IUPAC2-[1-[7a-hydroxy-3a-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-yl-benzylamino]-1-phenylethanone
SMILESCOCC12C=C(CC(C)N(CC(=O)c3ccccc3)Cc3ccccc3)C=CC1(O)OCO2
InChIInChI=1S/C27H31NO5/c1-21(15-23-13-14-27(30)26(16-23,19-31-2)32-20-33-27)28(17-22-9-5-3-6-10-22)18-25(29)24-11-7-4-8-12-24/h3-14,16,21,30H,15,17-20H2,1-2H3
InChIKeyYIOBZRYOYLHMIT-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.72
Rot. Bonds10

About 2-[1-[7a-hydroxy-3a-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-yl-benzylamino]-1-phenylethanone

2-[1-[7a-hydroxy-3a-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-yl-benzylamino]-1-phenylethanone (PubChem CID 20507313) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[1-[7a-hydroxy-3a-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-yl-benzylamino]-1-phenylethanone.

Molecular Properties

Compound Name2-[1-[7a-hydroxy-3a-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-yl-benzylamino]-1-phenylethanone
PubChem CID20507313
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name2-[1-[7a-hydroxy-3a-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-yl-benzylamino]-1-phenylethanone
SMILESCOCC12C=C(CC(C)N(CC(=O)c3ccccc3)Cc3ccccc3)C=CC1(O)OCO2
InChIInChI=1S/C27H31NO5/c1-21(15-23-13-14-27(30)26(16-23,19-31-2)32-20-33-27)28(17-22-9-5-3-6-10-22)18-25(29)24-11-7-4-8-12-24/h3-14,16,21,30H,15,17-20H2,1-2H3
InChIKeyYIOBZRYOYLHMIT-UHFFFAOYSA-N
XLogP3.72
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[7a-hydroxy-3a-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-yl-benzylamino]-1-phenylethanone?
The IUPAC name of 2-[1-[7a-hydroxy-3a-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-yl-benzylamino]-1-phenylethanone (CID 20507313) is 2-[1-[7a-hydroxy-3a-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-yl-benzylamino]-1-phenylethanone.
What is the SMILES notation for 2-[1-[7a-hydroxy-3a-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-yl-benzylamino]-1-phenylethanone?
The canonical SMILES for 2-[1-[7a-hydroxy-3a-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-yl-benzylamino]-1-phenylethanone is COCC12C=C(CC(C)N(CC(=O)c3ccccc3)Cc3ccccc3)C=CC1(O)OCO2.
What is the InChIKey of 2-[1-[7a-hydroxy-3a-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-yl-benzylamino]-1-phenylethanone?
The InChIKey is YIOBZRYOYLHMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-21(15-23-13-14-27(30)26(16-23,19-31-2)32-20-33-27)28(17-22-9-5-3-6-10-22)18-25(29)24-11-7-4-8-12-24/h3-14,16,21,30H,15,17-20H2,1-2H3.
What are the key properties of 2-[1-[7a-hydroxy-3a-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-yl-benzylamino]-1-phenylethanone?
2-[1-[7a-hydroxy-3a-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-yl-benzylamino]-1-phenylethanone has a molecular weight of 449.55 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[7a-hydroxy-3a-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-yl-benzylamino]-1-phenylethanone is sourced from PubChem (CID 20507313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).