2-[2-(3-chlorophenyl)ethylamino]-1-[2-[1-(propylamino)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C23H28ClN3O2 — CID 144994904

IUPAC2-[2-(3-chlorophenyl)ethylamino]-1-[2-[1-(propylamino)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESC=C(NCCC)C1CN(C(=O)CNCCc2cccc(Cl)c2)c2ccccc2O1
InChIInChI=1S/C23H28ClN3O2/c1-3-12-26-17(2)22-16-27(20-9-4-5-10-21(20)29-22)23(28)15-25-13-11-18-7-6-8-19(24)14-18/h4-10,14,22,25-26H,2-3,11-13,15-16H2,1H3
InChIKeyYRMPXOXGPNSTAF-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.78
Rot. Bonds9

About 2-[2-(3-chlorophenyl)ethylamino]-1-[2-[1-(propylamino)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

2-[2-(3-chlorophenyl)ethylamino]-1-[2-[1-(propylamino)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 144994904) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethylamino]-1-[2-[1-(propylamino)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)ethylamino]-1-[2-[1-(propylamino)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID144994904
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name2-[2-(3-chlorophenyl)ethylamino]-1-[2-[1-(propylamino)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESC=C(NCCC)C1CN(C(=O)CNCCc2cccc(Cl)c2)c2ccccc2O1
InChIInChI=1S/C23H28ClN3O2/c1-3-12-26-17(2)22-16-27(20-9-4-5-10-21(20)29-22)23(28)15-25-13-11-18-7-6-8-19(24)14-18/h4-10,14,22,25-26H,2-3,11-13,15-16H2,1H3
InChIKeyYRMPXOXGPNSTAF-UHFFFAOYSA-N
XLogP3.78
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)ethylamino]-1-[2-[1-(propylamino)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 2-[2-(3-chlorophenyl)ethylamino]-1-[2-[1-(propylamino)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 144994904) is 2-[2-(3-chlorophenyl)ethylamino]-1-[2-[1-(propylamino)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 2-[2-(3-chlorophenyl)ethylamino]-1-[2-[1-(propylamino)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 2-[2-(3-chlorophenyl)ethylamino]-1-[2-[1-(propylamino)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is C=C(NCCC)C1CN(C(=O)CNCCc2cccc(Cl)c2)c2ccccc2O1.
What is the InChIKey of 2-[2-(3-chlorophenyl)ethylamino]-1-[2-[1-(propylamino)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is YRMPXOXGPNSTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-3-12-26-17(2)22-16-27(20-9-4-5-10-21(20)29-22)23(28)15-25-13-11-18-7-6-8-19(24)14-18/h4-10,14,22,25-26H,2-3,11-13,15-16H2,1H3.
What are the key properties of 2-[2-(3-chlorophenyl)ethylamino]-1-[2-[1-(propylamino)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
2-[2-(3-chlorophenyl)ethylamino]-1-[2-[1-(propylamino)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 413.95 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)ethylamino]-1-[2-[1-(propylamino)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 144994904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).