4-[2-[1-(2,4-dichlorophenyl)ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H19Cl2N3O3 — CID 42927104

IUPAC4-[2-[1-(2,4-dichlorophenyl)ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(NCC(=O)N1CC(C(N)=O)Oc2ccccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2N3O3/c1-11(13-7-6-12(20)8-14(13)21)23-9-18(25)24-10-17(19(22)26)27-16-5-3-2-4-15(16)24/h2-8,11,17,23H,9-10H2,1H3,(H2,22,26)
InChIKeyAHMPCEAJPXPBAA-UHFFFAOYSA-N
MW408.29 g/mol
LogP2.92
Rot. Bonds5

About 4-[2-[1-(2,4-dichlorophenyl)ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[2-[1-(2,4-dichlorophenyl)ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 42927104) has the molecular formula C19H19Cl2N3O3 and a molecular weight of 408.29 g/mol. Its IUPAC name is 4-[2-[1-(2,4-dichlorophenyl)ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[1-(2,4-dichlorophenyl)ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID42927104
Molecular FormulaC19H19Cl2N3O3
Molecular Weight408.29 g/mol
Exact Mass407.08
IUPAC Name4-[2-[1-(2,4-dichlorophenyl)ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(NCC(=O)N1CC(C(N)=O)Oc2ccccc21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2N3O3/c1-11(13-7-6-12(20)8-14(13)21)23-9-18(25)24-10-17(19(22)26)27-16-5-3-2-4-15(16)24/h2-8,11,17,23H,9-10H2,1H3,(H2,22,26)
InChIKeyAHMPCEAJPXPBAA-UHFFFAOYSA-N
XLogP2.92
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(ethylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703361
4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703399
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 26602537
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55317863
(2R)-4-[2-(2,4-dichlorophenyl)acetyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101642
4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 61252660
4-acetyl-N-[1-(2-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24515308
4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 61254036
4-[2-(3-chlorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46570720
(2R)-4-[2-(2-chloro-4-phenylphenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41198181
N-(2-chlorophenyl)-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9253950
4-[2-(azetidin-3-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 64611011

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2,4-dichlorophenyl)ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[2-[1-(2,4-dichlorophenyl)ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 42927104) is 4-[2-[1-(2,4-dichlorophenyl)ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[2-[1-(2,4-dichlorophenyl)ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[2-[1-(2,4-dichlorophenyl)ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(NCC(=O)N1CC(C(N)=O)Oc2ccccc21)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[2-[1-(2,4-dichlorophenyl)ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is AHMPCEAJPXPBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3/c1-11(13-7-6-12(20)8-14(13)21)23-9-18(25)24-10-17(19(22)26)27-16-5-3-2-4-15(16)24/h2-8,11,17,23H,9-10H2,1H3,(H2,22,26).
What are the key properties of 4-[2-[1-(2,4-dichlorophenyl)ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[2-[1-(2,4-dichlorophenyl)ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 408.29 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2,4-dichlorophenyl)ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 42927104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).