2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylquinoline-4-carboxamide

C22H20ClN3O4 — CID 25163277

IUPAC2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylquinoline-4-carboxamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C22H20ClN3O4/c1-2-26(22(28)16-12-20(23)25-17-6-4-3-5-15(16)17)13-21(27)24-14-7-8-18-19(11-14)30-10-9-29-18/h3-8,11-12H,2,9-10,13H2,1H3,(H,24,27)
InChIKeyBGFMAKKSZLWJFN-UHFFFAOYSA-N
MW425.87 g/mol
LogP3.76
Rot. Bonds5

About 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylquinoline-4-carboxamide

2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylquinoline-4-carboxamide (PubChem CID 25163277) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylquinoline-4-carboxamide
PubChem CID25163277
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylquinoline-4-carboxamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C22H20ClN3O4/c1-2-26(22(28)16-12-20(23)25-17-6-4-3-5-15(16)17)13-21(27)24-14-7-8-18-19(11-14)30-10-9-29-18/h3-8,11-12H,2,9-10,13H2,1H3,(H,24,27)
InChIKeyBGFMAKKSZLWJFN-UHFFFAOYSA-N
XLogP3.76
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylquinoline-4-carboxamide 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-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylquinoline-4-carboxamide?
The IUPAC name of 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylquinoline-4-carboxamide (CID 25163277) is 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylquinoline-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylquinoline-4-carboxamide?
The canonical SMILES for 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylquinoline-4-carboxamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(Cl)nc2ccccc12.
What is the InChIKey of 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylquinoline-4-carboxamide?
The InChIKey is BGFMAKKSZLWJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-2-26(22(28)16-12-20(23)25-17-6-4-3-5-15(16)17)13-21(27)24-14-7-8-18-19(11-14)30-10-9-29-18/h3-8,11-12H,2,9-10,13H2,1H3,(H,24,27).
What are the key properties of 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylquinoline-4-carboxamide?
2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylquinoline-4-carboxamide has a molecular weight of 425.87 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylquinoline-4-carboxamide is sourced from PubChem (CID 25163277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).