2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone

C22H27N3O2 — CID 53034034

IUPAC2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CC2COc3ccccc3N2Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O2/c1-23-11-13-24(14-12-23)22(26)15-19-17-27-21-10-6-5-9-20(21)25(19)16-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3
InChIKeyUTTVULSHNBLNFQ-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.62
Rot. Bonds4

About 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone

2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 53034034) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID53034034
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CC2COc3ccccc3N2Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O2/c1-23-11-13-24(14-12-23)22(26)15-19-17-27-21-10-6-5-9-20(21)25(19)16-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3
InChIKeyUTTVULSHNBLNFQ-UHFFFAOYSA-N
XLogP2.62
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(azepan-1-yl)-2-[(3S)-4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-3-yl]ethanone
CID 95055929
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-(4-methylphenyl)acetamide
CID 53034040
2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(4-chlorophenyl)acetamide
CID 93065925
2-[(3S)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 92710411
2-[(3R)-4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 97043879
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
2-[(3S)-7-methyl-4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-1-piperidin-1-ylethanone
CID 95055884
ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate
CID 46344356
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 53077827
ethyl 2-[(3S)-4-benzyl-7-fluoro-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
CID 92750204

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone (CID 53034034) is 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CC2COc3ccccc3N2Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is UTTVULSHNBLNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-23-11-13-24(14-12-23)22(26)15-19-17-27-21-10-6-5-9-20(21)25(19)16-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3.
What are the key properties of 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone?
2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 365.48 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-2,3-dihydro-1,4-benzoxazin-3-yl)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 53034034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).