1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one

C22H25NO3 — CID 5111491

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one
SMILESO=C(CCNc1ccc(C2CCCCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H25NO3/c24-20(18-8-11-21-22(14-18)26-15-25-21)12-13-23-19-9-6-17(7-10-19)16-4-2-1-3-5-16/h6-11,14,16,23H,1-5,12-13,15H2
InChIKeyBLQVQMILAVHJIM-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.15
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one

1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one (PubChem CID 5111491) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one
PubChem CID5111491
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one
SMILESO=C(CCNc1ccc(C2CCCCC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H25NO3/c24-20(18-8-11-21-22(14-18)26-15-25-21)12-13-23-19-9-6-17(7-10-19)16-4-2-1-3-5-16/h6-11,14,16,23H,1-5,12-13,15H2
InChIKeyBLQVQMILAVHJIM-UHFFFAOYSA-N
XLogP5.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one
CID 5298907
3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one
CID 4251208
1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
CID 94262548
3-(1,3-benzodioxol-5-ylamino)-1-(3-nitrophenyl)propan-1-one
CID 4087773
1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone
CID 82114127
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
1-(1,3-benzodioxol-5-yl)-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropan-1-one
CID 3682586
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]amino]benzoate
CID 109022673
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclohexylphenoxy)acetamide
CID 1128081
N-cyclohexyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanamide
CID 18108649
4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide
CID 82083843
1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione
CID 3753475

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one (CID 5111491) is 1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one is O=C(CCNc1ccc(C2CCCCC2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one?
The InChIKey is BLQVQMILAVHJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c24-20(18-8-11-21-22(14-18)26-15-25-21)12-13-23-19-9-6-17(7-10-19)16-4-2-1-3-5-16/h6-11,14,16,23H,1-5,12-13,15H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one?
1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one has a molecular weight of 351.45 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one is sourced from PubChem (CID 5111491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).