(3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H24N2O5 — CID 7718890

IUPAC(3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCN(CC(=O)Nc1ccccc1OC)C(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H24N2O5/c1-3-12-23(13-20(24)22-15-8-4-5-9-16(15)26-2)21(25)19-14-27-17-10-6-7-11-18(17)28-19/h4-11,19H,3,12-14H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyDJGBKSJVFKWPSE-IBGZPJMESA-N
MW384.43 g/mol
LogP2.71
Rot. Bonds7

About (3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7718890) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7718890
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCN(CC(=O)Nc1ccccc1OC)C(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H24N2O5/c1-3-12-23(13-20(24)22-15-8-4-5-9-16(15)26-2)21(25)19-14-27-17-10-6-7-11-18(17)28-19/h4-11,19H,3,12-14H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyDJGBKSJVFKWPSE-IBGZPJMESA-N
XLogP2.71
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7718891
(3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9094964
(3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7860754
(3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9095245
2-amino-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propylacetamide
CID 119267704
N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 55559572
(3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7761065
4-amino-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propylbutanamide
CID 119267716
2-[(2-benzylsulfanylacetyl)-propylamino]-N-(2-methoxyphenyl)acetamide
CID 8620896
2-[butyl(methyl)amino]-N-(2-methoxyphenyl)acetamide
CID 109006138
2-amino-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propylpentanamide;hydrochloride
CID 119267711
3-(2-bromophenyl)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propylprop-2-enamide
CID 76856671

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7718890) is (3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCCN(CC(=O)Nc1ccccc1OC)C(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is DJGBKSJVFKWPSE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O5/c1-3-12-23(13-20(24)22-15-8-4-5-9-16(15)26-2)21(25)19-14-27-17-10-6-7-11-18(17)28-19/h4-11,19H,3,12-14H2,1-2H3,(H,22,24)/t19-/m0/s1.
What are the key properties of (3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 384.43 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7718890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).