3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide

C26H23NO4 — CID 123945612

IUPAC3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)c1
InChIInChI=1S/C26H23NO4/c1-27-25(29)20-7-3-6-19(14-20)18-5-2-4-17(12-18)13-24(28)26(10-11-26)21-8-9-22-23(15-21)31-16-30-22/h2-9,12,14-15H,10-11,13,16H2,1H3,(H,27,29)
InChIKeyQLXGJOKNLDWTHA-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.29
Rot. Bonds6

About 3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide

3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide (PubChem CID 123945612) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide
PubChem CID123945612
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)c1
InChIInChI=1S/C26H23NO4/c1-27-25(29)20-7-3-6-19(14-20)18-5-2-4-17(12-18)13-24(28)26(10-11-26)21-8-9-22-23(15-21)31-16-30-22/h2-9,12,14-15H,10-11,13,16H2,1H3,(H,27,29)
InChIKeyQLXGJOKNLDWTHA-UHFFFAOYSA-N
XLogP4.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone
CID 123782603
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone
CID 123194744
N-[[4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]phenyl]methyl]methanesulfonamide
CID 161084995
4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N,N-dipropylbenzenesulfinamide
CID 159077804
4-[6-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-pyridinyl]-N-methylbenzamide;molecular hydrogen
CID 158766887
2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen
CID 160727208
3-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-methyl-3-pyridinyl]-N-methylbenzamide
CID 59166319
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-(3-methoxyphenyl)phenyl]ethanone
CID 123803503
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate
CID 159874126
4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-butyl-N-methylbenzenesulfonamide
CID 158459160
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-piperidin-1-ylsulfinylphenyl)phenyl]ethanone;hydrate
CID 162020736
3-[4-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]benzamide
CID 123474277

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide?
The IUPAC name of 3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide (CID 123945612) is 3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide?
The canonical SMILES for 3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)c1.
What is the InChIKey of 3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide?
The InChIKey is QLXGJOKNLDWTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c1-27-25(29)20-7-3-6-19(14-20)18-5-2-4-17(12-18)13-24(28)26(10-11-26)21-8-9-22-23(15-21)31-16-30-22/h2-9,12,14-15H,10-11,13,16H2,1H3,(H,27,29).
What are the key properties of 3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide?
3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide has a molecular weight of 413.47 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 123945612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).