4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H25N3O4 — CID 42896036

IUPAC4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C2CN(C(C)=O)c3ccccc3O2)cc1
InChIInChI=1S/C22H25N3O4/c1-4-24(5-2)22(28)16-10-12-17(13-11-16)23-21(27)20-14-25(15(3)26)18-8-6-7-9-19(18)29-20/h6-13,20H,4-5,14H2,1-3H3,(H,23,27)
InChIKeyCEDMVENRZBHPKE-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.92
Rot. Bonds5

About 4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 42896036) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID42896036
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)C2CN(C(C)=O)c3ccccc3O2)cc1
InChIInChI=1S/C22H25N3O4/c1-4-24(5-2)22(28)16-10-12-17(13-11-16)23-21(27)20-14-25(15(3)26)18-8-6-7-9-19(18)29-20/h6-13,20H,4-5,14H2,1-3H3,(H,23,27)
InChIKeyCEDMVENRZBHPKE-UHFFFAOYSA-N
XLogP2.92
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-acetyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51640478
4-acetyl-N-(4-carbamoylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 45281354
4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
(2S)-4-acetyl-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41323984
N-[(4-acetamidophenyl)methyl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18154126
4-acetyl-N-(3,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43029722
4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17398554
(2R)-4-acetyl-N-(1-methylpyrazol-3-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51537801
(2R)-4-acetyl-N-pentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991388
(2S)-4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991486
4-acetyl-N-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18194453
4-acetyl-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17499891

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 42896036) is 4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCN(CC)C(=O)c1ccc(NC(=O)C2CN(C(C)=O)c3ccccc3O2)cc1.
What is the InChIKey of 4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is CEDMVENRZBHPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-4-24(5-2)22(28)16-10-12-17(13-11-16)23-21(27)20-14-25(15(3)26)18-8-6-7-9-19(18)29-20/h6-13,20H,4-5,14H2,1-3H3,(H,23,27).
What are the key properties of 4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 42896036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).