N-methyl-4-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H29N3O3 — CID 46615296

IUPACN-methyl-4-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(CC(=O)NCCc2ccc(C(C)C)cc2)c2ccccc2O1
InChIInChI=1S/C23H29N3O3/c1-16(2)18-10-8-17(9-11-18)12-13-25-22(27)15-26-14-21(23(28)24-3)29-20-7-5-4-6-19(20)26/h4-11,16,21H,12-15H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyPUAHMVQZJVFJSH-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.48
Rot. Bonds7

About N-methyl-4-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-methyl-4-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 46615296) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-methyl-4-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID46615296
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-methyl-4-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(CC(=O)NCCc2ccc(C(C)C)cc2)c2ccccc2O1
InChIInChI=1S/C23H29N3O3/c1-16(2)18-10-8-17(9-11-18)12-13-25-22(27)15-26-14-21(23(28)24-3)29-20-7-5-4-6-19(20)26/h4-11,16,21H,12-15H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyPUAHMVQZJVFJSH-UHFFFAOYSA-N
XLogP2.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-methyl-4-[3-(4-propan-2-ylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51958458
4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17491922
4-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17493504
4-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46615279
4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17447401
N-methyl-1-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]piperidine-4-carboxamide
CID 42542896
(2R)-4-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25360259
4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17487053
2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 41190138
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
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 97201636

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-methyl-4-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 46615296) is N-methyl-4-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-methyl-4-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)C1CN(CC(=O)NCCc2ccc(C(C)C)cc2)c2ccccc2O1.
What is the InChIKey of N-methyl-4-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PUAHMVQZJVFJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-16(2)18-10-8-17(9-11-18)12-13-25-22(27)15-26-14-21(23(28)24-3)29-20-7-5-4-6-19(20)26/h4-11,16,21H,12-15H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of N-methyl-4-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-methyl-4-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46615296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).