4-acetyl-N-(4-phenoxybutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H24N2O4 — CID 24552394

IUPAC4-acetyl-N-(4-phenoxybutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1CC(C(=O)NCCCCOc2ccccc2)Oc2ccccc21
InChIInChI=1S/C21H24N2O4/c1-16(24)23-15-20(27-19-12-6-5-11-18(19)23)21(25)22-13-7-8-14-26-17-9-3-2-4-10-17/h2-6,9-12,20H,7-8,13-15H2,1H3,(H,22,25)
InChIKeyZZWJDMPSMCHYDS-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.78
Rot. Bonds7

About 4-acetyl-N-(4-phenoxybutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-acetyl-N-(4-phenoxybutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 24552394) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 4-acetyl-N-(4-phenoxybutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(4-phenoxybutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID24552394
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name4-acetyl-N-(4-phenoxybutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1CC(C(=O)NCCCCOc2ccccc2)Oc2ccccc21
InChIInChI=1S/C21H24N2O4/c1-16(24)23-15-20(27-19-12-6-5-11-18(19)23)21(25)22-13-7-8-14-26-17-9-3-2-4-10-17/h2-6,9-12,20H,7-8,13-15H2,1H3,(H,22,25)
InChIKeyZZWJDMPSMCHYDS-UHFFFAOYSA-N
XLogP2.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-acetyl-N-pentyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991388
4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
(2S)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101888
(2R)-4-[2-(4-methoxyphenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101890
(2S)-4-[2-(4-chlorophenoxy)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101598
4-acetyl-N-[(2-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18114768
4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 133185734
2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 30372759
(2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945342
N-[(4-acetamidophenyl)methyl]-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18154126
(2S)-4-acetyl-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41323984
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-phenoxybutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-acetyl-N-(4-phenoxybutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 24552394) is 4-acetyl-N-(4-phenoxybutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(4-phenoxybutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(4-phenoxybutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1CC(C(=O)NCCCCOc2ccccc2)Oc2ccccc21.
What is the InChIKey of 4-acetyl-N-(4-phenoxybutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is ZZWJDMPSMCHYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-16(24)23-15-20(27-19-12-6-5-11-18(19)23)21(25)22-13-7-8-14-26-17-9-3-2-4-10-17/h2-6,9-12,20H,7-8,13-15H2,1H3,(H,22,25).
What are the key properties of 4-acetyl-N-(4-phenoxybutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-acetyl-N-(4-phenoxybutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 368.43 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(4-phenoxybutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 24552394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).