4-acetyl-N-benzyl-N-butan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H26N2O3 — CID 43029801

IUPAC4-acetyl-N-benzyl-N-butan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCC(C)N(Cc1ccccc1)C(=O)C1CN(C(C)=O)c2ccccc2O1
InChIInChI=1S/C22H26N2O3/c1-4-16(2)23(14-18-10-6-5-7-11-18)22(26)21-15-24(17(3)25)19-12-8-9-13-20(19)27-21/h5-13,16,21H,4,14-15H2,1-3H3
InChIKeySWCLXTMIMIHIQC-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.63
Rot. Bonds5

About 4-acetyl-N-benzyl-N-butan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-acetyl-N-benzyl-N-butan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43029801) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-acetyl-N-benzyl-N-butan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-benzyl-N-butan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43029801
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name4-acetyl-N-benzyl-N-butan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCC(C)N(Cc1ccccc1)C(=O)C1CN(C(C)=O)c2ccccc2O1
InChIInChI=1S/C22H26N2O3/c1-4-16(2)23(14-18-10-6-5-7-11-18)22(26)21-15-24(17(3)25)19-12-8-9-13-20(19)27-21/h5-13,16,21H,4,14-15H2,1-3H3
InChIKeySWCLXTMIMIHIQC-UHFFFAOYSA-N
XLogP3.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 13425083
(2R)-4-acetyl-N-pentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991388
benzyl(butan-2-yl)carbamic acid
CID 18954164
4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
(2S)-4-acetyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51640478
N-benzyl-N-butan-2-ylmorpholine-2-carboxamide;hydrochloride
CID 119688848
(2S)-4-acetyl-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 135893656
methyl (2S)-4-[2-[benzyl(ethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 36800405
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434
(2S)-4-acetyl-N-(furan-2-ylmethyl)-N-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991618
4-acetyl-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18194477
4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 61254036

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-benzyl-N-butan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-acetyl-N-benzyl-N-butan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43029801) is 4-acetyl-N-benzyl-N-butan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-benzyl-N-butan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-acetyl-N-benzyl-N-butan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCC(C)N(Cc1ccccc1)C(=O)C1CN(C(C)=O)c2ccccc2O1.
What is the InChIKey of 4-acetyl-N-benzyl-N-butan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is SWCLXTMIMIHIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-16(2)23(14-18-10-6-5-7-11-18)22(26)21-15-24(17(3)25)19-12-8-9-13-20(19)27-21/h5-13,16,21H,4,14-15H2,1-3H3.
What are the key properties of 4-acetyl-N-benzyl-N-butan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-acetyl-N-benzyl-N-butan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-benzyl-N-butan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43029801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).