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

C18H18IN3O3 — CID 17491922

IUPAC4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(CC(=O)Nc2ccc(I)cc2)c2ccccc2O1
InChIInChI=1S/C18H18IN3O3/c1-20-18(24)16-10-22(14-4-2-3-5-15(14)25-16)11-17(23)21-13-8-6-12(19)7-9-13/h2-9,16H,10-11H2,1H3,(H,20,24)(H,21,23)
InChIKeyDJHRYMQCPTUMPR-UHFFFAOYSA-N
MW451.26 g/mol
LogP2.24
Rot. Bonds4

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

4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 17491922) has the molecular formula C18H18IN3O3 and a molecular weight of 451.26 g/mol. Its IUPAC name is 4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID17491922
Molecular FormulaC18H18IN3O3
Molecular Weight451.26 g/mol
Exact Mass451.04
IUPAC Name4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(CC(=O)Nc2ccc(I)cc2)c2ccccc2O1
InChIInChI=1S/C18H18IN3O3/c1-20-18(24)16-10-22(14-4-2-3-5-15(14)25-16)11-17(23)21-13-8-6-12(19)7-9-13/h2-9,16H,10-11H2,1H3,(H,20,24)(H,21,23)
InChIKeyDJHRYMQCPTUMPR-UHFFFAOYSA-N
XLogP2.24
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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
4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17487053
4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17447401
4-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46615279
(2R)-4-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25360259
N-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837568
(2R)-4-[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 11926238
N-methyl-4-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46615296
4-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46615538
2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 46615381

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 17491922) is 4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)C1CN(CC(=O)Nc2ccc(I)cc2)c2ccccc2O1.
What is the InChIKey of 4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is DJHRYMQCPTUMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3O3/c1-20-18(24)16-10-22(14-4-2-3-5-15(14)25-16)11-17(23)21-13-8-6-12(19)7-9-13/h2-9,16H,10-11H2,1H3,(H,20,24)(H,21,23).
What are the key properties of 4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 451.26 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 17491922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).