3-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide

C23H28N2O3 — CID 139751020

IUPAC3-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)N1CCOc2ccccc21
InChIInChI=1S/C23H28N2O3/c1-15(2)17-8-7-9-18(16(3)4)23(17)24-21(26)14-22(27)25-12-13-28-20-11-6-5-10-19(20)25/h5-11,15-16H,12-14H2,1-4H3,(H,24,26)
InChIKeySNGYRHDGRIUFJN-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.69
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide

3-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide (PubChem CID 139751020) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide
PubChem CID139751020
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name3-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)N1CCOc2ccccc21
InChIInChI=1S/C23H28N2O3/c1-15(2)17-8-7-9-18(16(3)4)23(17)24-21(26)14-22(27)25-12-13-28-20-11-6-5-10-19(20)25/h5-11,15-16H,12-14H2,1-4H3,(H,24,26)
InChIKeySNGYRHDGRIUFJN-UHFFFAOYSA-N
XLogP4.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-4-oxobutanamide
CID 97237050
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 56563123
N-[2,6-di(propan-2-yl)phenyl]-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide
CID 139751023
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2,2-dimethyl-1-phenylpropyl)-4-oxobutanamide
CID 56582713
3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114897332
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-4-oxobutanamide
CID 56559990
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3,3-dimethyl-1-phenylbutyl)-4-oxobutanamide
CID 56565281
N-[2,6-di(propan-2-yl)phenyl]-3-(2-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanamide
CID 139751019
5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 59700557
N-[(1S)-1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]methanesulfonamide
CID 100783444
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55317684

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide (CID 139751020) is 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)N1CCOc2ccccc21.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide?
The InChIKey is SNGYRHDGRIUFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-15(2)17-8-7-9-18(16(3)4)23(17)24-21(26)14-22(27)25-12-13-28-20-11-6-5-10-19(20)25/h5-11,15-16H,12-14H2,1-4H3,(H,24,26).
What are the key properties of 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide?
3-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide has a molecular weight of 380.49 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[2,6-di(propan-2-yl)phenyl]-3-oxopropanamide is sourced from PubChem (CID 139751020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).