2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetic acid

C18H23NO5 — CID 3680213

IUPAC2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)Nc2ccc3c(c2)OCCO3)CCCCC1
InChIInChI=1S/C18H23NO5/c20-16(11-18(12-17(21)22)6-2-1-3-7-18)19-13-4-5-14-15(10-13)24-9-8-23-14/h4-5,10H,1-3,6-9,11-12H2,(H,19,20)(H,21,22)
InChIKeyZUQPLFOVTMCDNY-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.21
Rot. Bonds5

About 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 3680213) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID3680213
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)Nc2ccc3c(c2)OCCO3)CCCCC1
InChIInChI=1S/C18H23NO5/c20-16(11-18(12-17(21)22)6-2-1-3-7-18)19-13-4-5-14-15(10-13)24-9-8-23-14/h4-5,10H,1-3,6-9,11-12H2,(H,19,20)(H,21,22)
InChIKeyZUQPLFOVTMCDNY-UHFFFAOYSA-N
XLogP3.21
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetic acid (CID 3680213) is 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetic acid is O=C(O)CC1(CC(=O)Nc2ccc3c(c2)OCCO3)CCCCC1.
What is the InChIKey of 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is ZUQPLFOVTMCDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c20-16(11-18(12-17(21)22)6-2-1-3-7-18)19-13-4-5-14-15(10-13)24-9-8-23-14/h4-5,10H,1-3,6-9,11-12H2,(H,19,20)(H,21,22).
What are the key properties of 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 333.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 3680213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).