4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H18ClN3O3 — CID 17447401

IUPAC4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(CC(=O)Nc2cccc(Cl)c2)c2ccccc2O1
InChIInChI=1S/C18H18ClN3O3/c1-20-18(24)16-10-22(14-7-2-3-8-15(14)25-16)11-17(23)21-13-6-4-5-12(19)9-13/h2-9,16H,10-11H2,1H3,(H,20,24)(H,21,23)
InChIKeyFVGQNLNOMUKFQP-UHFFFAOYSA-N
MW359.81 g/mol
LogP2.29
Rot. Bonds4

About 4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 17447401) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID17447401
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(CC(=O)Nc2cccc(Cl)c2)c2ccccc2O1
InChIInChI=1S/C18H18ClN3O3/c1-20-18(24)16-10-22(14-7-2-3-8-15(14)25-16)11-17(23)21-13-6-4-5-12(19)9-13/h2-9,16H,10-11H2,1H3,(H,20,24)(H,21,23)
InChIKeyFVGQNLNOMUKFQP-UHFFFAOYSA-N
XLogP2.29
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17493504
4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17488338
(2R)-4-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25328871
N-(3-chlorophenyl)-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide;ethane
CID 144994869
4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17491922
4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17487053
(2R)-4-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25360259
4-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46615279
4-[2-(3-methylanilino)-2-oxoethyl]-N-pentan-3-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 86876485
N-(3-chlorophenyl)-2-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]acetamide
CID 92875244
N-[3-(methylamino)phenyl]-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 144994929
4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 78678610

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 17447401) is 4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)C1CN(CC(=O)Nc2cccc(Cl)c2)c2ccccc2O1.
What is the InChIKey of 4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is FVGQNLNOMUKFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-20-18(24)16-10-22(14-7-2-3-8-15(14)25-16)11-17(23)21-13-6-4-5-12(19)9-13/h2-9,16H,10-11H2,1H3,(H,20,24)(H,21,23).
What are the key properties of 4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 359.81 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 17447401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).