4-[2-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]-N,N-dimethylbenzamide

C30H38N2O4 — CID 44547764

IUPAC4-[2-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc3c(c2)COC(C2CCN(C(=O)CC4CCCCC4)CC2)O3)cc1
InChIInChI=1S/C30H38N2O4/c1-31(2)29(34)23-10-8-22(9-11-23)25-12-13-27-26(19-25)20-35-30(36-27)24-14-16-32(17-15-24)28(33)18-21-6-4-3-5-7-21/h8-13,19,21,24,30H,3-7,14-18,20H2,1-2H3
InChIKeyUCBXTYOXMJHALA-UHFFFAOYSA-N
MW490.64 g/mol
LogP5.50
Rot. Bonds5

About 4-[2-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]-N,N-dimethylbenzamide

4-[2-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]-N,N-dimethylbenzamide (PubChem CID 44547764) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is 4-[2-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[2-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]-N,N-dimethylbenzamide
PubChem CID44547764
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Name4-[2-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc3c(c2)COC(C2CCN(C(=O)CC4CCCCC4)CC2)O3)cc1
InChIInChI=1S/C30H38N2O4/c1-31(2)29(34)23-10-8-22(9-11-23)25-12-13-27-26(19-25)20-35-30(36-27)24-14-16-32(17-15-24)28(33)18-21-6-4-3-5-7-21/h8-13,19,21,24,30H,3-7,14-18,20H2,1-2H3
InChIKeyUCBXTYOXMJHALA-UHFFFAOYSA-N
XLogP5.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[2-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]-N,N-dimethylbenzamide (CID 44547764) is 4-[2-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[2-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[2-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2ccc3c(c2)COC(C2CCN(C(=O)CC4CCCCC4)CC2)O3)cc1.
What is the InChIKey of 4-[2-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]-N,N-dimethylbenzamide?
The InChIKey is UCBXTYOXMJHALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-31(2)29(34)23-10-8-22(9-11-23)25-12-13-27-26(19-25)20-35-30(36-27)24-14-16-32(17-15-24)28(33)18-21-6-4-3-5-7-21/h8-13,19,21,24,30H,3-7,14-18,20H2,1-2H3.
What are the key properties of 4-[2-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]-N,N-dimethylbenzamide?
4-[2-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]-N,N-dimethylbenzamide has a molecular weight of 490.64 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2-cyclohexylacetyl)piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 44547764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).