1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one

C25H29NO4 — CID 38206225

IUPAC1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c(C)c1
InChIInChI=1S/C25H29NO4/c1-17-3-4-19(18(2)15-17)6-8-24(27)26-11-9-20(10-12-26)25(28)21-5-7-22-23(16-21)30-14-13-29-22/h3-5,7,15-16,20H,6,8-14H2,1-2H3
InChIKeyIGRMZTDEJRGLPL-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.13
Rot. Bonds5

About 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one

1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one (PubChem CID 38206225) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
PubChem CID38206225
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c(C)c1
InChIInChI=1S/C25H29NO4/c1-17-3-4-19(18(2)15-17)6-8-24(27)26-11-9-20(10-12-26)25(28)21-5-7-22-23(16-21)30-14-13-29-22/h3-5,7,15-16,20H,6,8-14H2,1-2H3
InChIKeyIGRMZTDEJRGLPL-UHFFFAOYSA-N
XLogP4.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one with MolForge

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methanone
CID 25469740
3-(1,3-benzodioxol-5-yl)-1-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propan-1-one
CID 31829860
N-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 42934506
3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one
CID 17493370
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one
CID 46449744
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-methylbutan-1-one
CID 51332148
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
3-(1,3-benzodioxol-5-yl)-1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]propan-1-one
CID 55956130
4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide
CID 25482268
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone
CID 33184971
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]methanone
CID 33184078
2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone
CID 55856051

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one?
The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one (CID 38206225) is 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one is Cc1ccc(CCC(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c(C)c1.
What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one?
The InChIKey is IGRMZTDEJRGLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-17-3-4-19(18(2)15-17)6-8-24(27)26-11-9-20(10-12-26)25(28)21-5-7-22-23(16-21)30-14-13-29-22/h3-5,7,15-16,20H,6,8-14H2,1-2H3.
What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one?
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one has a molecular weight of 407.51 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one is sourced from PubChem (CID 38206225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).