(3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H19ClN2O5 — CID 7860754

IUPAC(3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H19ClN2O5/c1-22(10-18(23)21-13-9-12(20)7-8-14(13)25-2)19(24)17-11-26-15-5-3-4-6-16(15)27-17/h3-9,17H,10-11H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyUBQVTECZFOPFCR-KRWDZBQOSA-N
MW390.82 g/mol
LogP2.59
Rot. Bonds5

About (3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 7860754) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is (3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID7860754
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name(3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN(C)C(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H19ClN2O5/c1-22(10-18(23)21-13-9-12(20)7-8-14(13)25-2)19(24)17-11-26-15-5-3-4-6-16(15)27-17/h3-9,17H,10-11H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyUBQVTECZFOPFCR-KRWDZBQOSA-N
XLogP2.59
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7761065
(3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2672698
(3R)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7718891
(3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7718890
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
CID 86897328
(5-chloro-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 65351116
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 8501233
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]propanamide
CID 32712835
(3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8501078
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614759
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42904954
(3R)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7697200

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 7860754) is (3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is UBQVTECZFOPFCR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-22(10-18(23)21-13-9-12(20)7-8-14(13)25-2)19(24)17-11-26-15-5-3-4-6-16(15)27-17/h3-9,17H,10-11H2,1-2H3,(H,21,23)/t17-/m0/s1.
What are the key properties of (3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 390.82 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 7860754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).