N-[2-(dimethylamino)ethyl]-2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

C22H28FN3O2 — CID 53077858

IUPACN-[2-(dimethylamino)ethyl]-2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESCc1ccc2c(c1)OCC(CC(=O)NCCN(C)C)N2Cc1ccc(F)cc1
InChIInChI=1S/C22H28FN3O2/c1-16-4-9-20-21(12-16)28-15-19(13-22(27)24-10-11-25(2)3)26(20)14-17-5-7-18(23)8-6-17/h4-9,12,19H,10-11,13-15H2,1-3H3,(H,24,27)
InChIKeyJNKIUPKVEVHLOI-UHFFFAOYSA-N
MW385.48 g/mol
LogP2.97
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

N-[2-(dimethylamino)ethyl]-2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (PubChem CID 53077858) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
PubChem CID53077858
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESCc1ccc2c(c1)OCC(CC(=O)NCCN(C)C)N2Cc1ccc(F)cc1
InChIInChI=1S/C22H28FN3O2/c1-16-4-9-20-21(12-16)28-15-19(13-22(27)24-10-11-25(2)3)26(20)14-17-5-7-18(23)8-6-17/h4-9,12,19H,10-11,13-15H2,1-3H3,(H,24,27)
InChIKeyJNKIUPKVEVHLOI-UHFFFAOYSA-N
XLogP2.97
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(dimethylamino)ethyl]-2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (CID 53077858) is N-[2-(dimethylamino)ethyl]-2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is Cc1ccc2c(c1)OCC(CC(=O)NCCN(C)C)N2Cc1ccc(F)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The InChIKey is JNKIUPKVEVHLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-16-4-9-20-21(12-16)28-15-19(13-22(27)24-10-11-25(2)3)26(20)14-17-5-7-18(23)8-6-17/h4-9,12,19H,10-11,13-15H2,1-3H3,(H,24,27).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
N-[2-(dimethylamino)ethyl]-2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide has a molecular weight of 385.48 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[4-[(4-fluorophenyl)methyl]-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is sourced from PubChem (CID 53077858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).