5-chloro-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C17H23ClN2O4 — CID 55865449

IUPAC5-chloro-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCCNC(=O)CN(CCC)C(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H23ClN2O4/c1-3-5-19-15(21)11-20(6-4-2)17(22)12-9-13(18)16-14(10-12)23-7-8-24-16/h9-10H,3-8,11H2,1-2H3,(H,19,21)
InChIKeyOWZAOIIQQRWESB-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.49
Rot. Bonds7

About 5-chloro-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 55865449) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is 5-chloro-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID55865449
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name5-chloro-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCCNC(=O)CN(CCC)C(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H23ClN2O4/c1-3-5-19-15(21)11-20(6-4-2)17(22)12-9-13(18)16-14(10-12)23-7-8-24-16/h9-10H,3-8,11H2,1-2H3,(H,19,21)
InChIKeyOWZAOIIQQRWESB-UHFFFAOYSA-N
XLogP2.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N,N-diethyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 60651938
7-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 31975764
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-propylpropanamide
CID 61059012
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119506485
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163363
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(N-ethylanilino)acetamide
CID 55838690
4-amino-3,5-dichloro-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 82833354
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 115703757
5-chloro-N-methyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 86920331
N-(2-acetamidoethyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 31947484
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dipropylprop-2-enamide
CID 76885865

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 55865449) is 5-chloro-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CCCNC(=O)CN(CCC)C(=O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 5-chloro-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is OWZAOIIQQRWESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-3-5-19-15(21)11-20(6-4-2)17(22)12-9-13(18)16-14(10-12)23-7-8-24-16/h9-10H,3-8,11H2,1-2H3,(H,19,21).
What are the key properties of 5-chloro-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 354.83 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-oxo-2-(propylamino)ethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 55865449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).