N-(2-methoxyethyl)-2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

C21H26N2O3 — CID 95996156

IUPACN-(2-methoxyethyl)-2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESCOCCNC(=O)C[C@H]1COc2ccccc2N1Cc1ccc(C)cc1
InChIInChI=1S/C21H26N2O3/c1-16-7-9-17(10-8-16)14-23-18(13-21(24)22-11-12-25-2)15-26-20-6-4-3-5-19(20)23/h3-10,18H,11-15H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyFOPZABUNLHAUIL-SFHVURJKSA-N
MW354.45 g/mol
LogP2.92
Rot. Bonds7

About N-(2-methoxyethyl)-2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

N-(2-methoxyethyl)-2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (PubChem CID 95996156) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
PubChem CID95996156
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC NameN-(2-methoxyethyl)-2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESCOCCNC(=O)C[C@H]1COc2ccccc2N1Cc1ccc(C)cc1
InChIInChI=1S/C21H26N2O3/c1-16-7-9-17(10-8-16)14-23-18(13-21(24)22-11-12-25-2)15-26-20-6-4-3-5-19(20)23/h3-10,18H,11-15H2,1-2H3,(H,22,24)/t18-/m0/s1
InChIKeyFOPZABUNLHAUIL-SFHVURJKSA-N
XLogP2.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.92
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

N-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 53077931
2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 92710411
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-(4-methylphenyl)acetamide
CID 53034040
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 53077827
2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 92746946
2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 97043879
2-[(3R)-4-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-prop-2-enylacetamide
CID 95055991
2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 53034079
2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(4-chlorophenyl)acetamide
CID 93065925
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-cyclooctylacetamide
CID 53034029
2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-cycloheptylacetamide
CID 95055807
2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(4-fluorophenyl)acetamide
CID 95055810

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (CID 95996156) is N-(2-methoxyethyl)-2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is COCCNC(=O)C[C@H]1COc2ccccc2N1Cc1ccc(C)cc1.
What is the InChIKey of N-(2-methoxyethyl)-2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The InChIKey is FOPZABUNLHAUIL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-16-7-9-17(10-8-16)14-23-18(13-21(24)22-11-12-25-2)15-26-20-6-4-3-5-19(20)23/h3-10,18H,11-15H2,1-2H3,(H,22,24)/t18-/m0/s1.
What are the key properties of N-(2-methoxyethyl)-2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
N-(2-methoxyethyl)-2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide has a molecular weight of 354.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[(3S)-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is sourced from PubChem (CID 95996156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).