4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid

C25H30N2O5 — CID 90932699

IUPAC4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid
SMILESCCN(CC)C(=O)c1ccc(-c2ccc3c(c2)COC(C2CCN(C(=O)O)CC2)O3)cc1
InChIInChI=1S/C25H30N2O5/c1-3-26(4-2)23(28)18-7-5-17(6-8-18)20-9-10-22-21(15-20)16-31-24(32-22)19-11-13-27(14-12-19)25(29)30/h5-10,15,19,24H,3-4,11-14,16H2,1-2H3,(H,29,30)
InChIKeyHFWYVZRUSXJQPP-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.46
Rot. Bonds5

About 4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid

4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid (PubChem CID 90932699) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid
PubChem CID90932699
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid
SMILESCCN(CC)C(=O)c1ccc(-c2ccc3c(c2)COC(C2CCN(C(=O)O)CC2)O3)cc1
InChIInChI=1S/C25H30N2O5/c1-3-26(4-2)23(28)18-7-5-17(6-8-18)20-9-10-22-21(15-20)16-31-24(32-22)19-11-13-27(14-12-19)25(29)30/h5-10,15,19,24H,3-4,11-14,16H2,1-2H3,(H,29,30)
InChIKeyHFWYVZRUSXJQPP-UHFFFAOYSA-N
XLogP4.46
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

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CID 134132865
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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid (CID 90932699) is 4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid is CCN(CC)C(=O)c1ccc(-c2ccc3c(c2)COC(C2CCN(C(=O)O)CC2)O3)cc1.
What is the InChIKey of 4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid?
The InChIKey is HFWYVZRUSXJQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-3-26(4-2)23(28)18-7-5-17(6-8-18)20-9-10-22-21(15-20)16-31-24(32-22)19-11-13-27(14-12-19)25(29)30/h5-10,15,19,24H,3-4,11-14,16H2,1-2H3,(H,29,30).
What are the key properties of 4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid?
4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid has a molecular weight of 438.52 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90932699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).