1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone

C26H25NO3 — CID 123782603

IUPAC1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone
SMILESCN(C)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1
InChIInChI=1S/C26H25NO3/c1-27(2)22-9-6-19(7-10-22)20-5-3-4-18(14-20)15-25(28)26(12-13-26)21-8-11-23-24(16-21)30-17-29-23/h3-11,14,16H,12-13,15,17H2,1-2H3
InChIKeyIQEFFBOKTUUPLS-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.99
Rot. Bonds6

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone (PubChem CID 123782603) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone
PubChem CID123782603
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone
SMILESCN(C)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1
InChIInChI=1S/C26H25NO3/c1-27(2)22-9-6-19(7-10-22)20-5-3-4-18(14-20)15-25(28)26(12-13-26)21-8-11-23-24(16-21)30-17-29-23/h3-11,14,16H,12-13,15,17H2,1-2H3
InChIKeyIQEFFBOKTUUPLS-UHFFFAOYSA-N
XLogP4.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N,N-dipropylbenzenesulfinamide
CID 159077804
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
3-[3-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]phenyl]-N-methylbenzamide
CID 123945612
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[6-[4-(dimethylamino)phenyl]-2-pyridinyl]ethanone
CID 58347157
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-[4-(3-methoxyphenyl)phenyl]ethanone
CID 123803503
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[4-[3-[dimethylamino(dihydroxy)-λ4-sulfanyl]phenyl]phenyl]ethanone
CID 123409918
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-sulfanylphenyl)phenyl]ethanone;(2R)-2-methylbutan-1-ol;molecular hydrogen;dihydrate
CID 159874126
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-piperidin-1-ylsulfinylphenyl)phenyl]ethanone;hydrate
CID 162020736
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-[(2R)-2-(hydroxymethyl)-3-methylbutyl]sulfanylphenyl]phenyl]ethanone;dihydrate
CID 160512742
2-[4-[3-(aminomethyl)phenyl]-3-methylphenyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone;molecular hydrogen
CID 160727208

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone (CID 123782603) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone is CN(C)c1ccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c2)cc1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone?
The InChIKey is IQEFFBOKTUUPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-27(2)22-9-6-19(7-10-22)20-5-3-4-18(14-20)15-25(28)26(12-13-26)21-8-11-23-24(16-21)30-17-29-23/h3-11,14,16H,12-13,15,17H2,1-2H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone?
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone has a molecular weight of 399.49 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-[4-(dimethylamino)phenyl]phenyl]ethanone is sourced from PubChem (CID 123782603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).