2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride

C20H24ClN3O3 — CID 119806806

IUPAC2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride
SMILESCCC1Oc2cc(C(C)NC(=O)Cc3ccc(N)cc3)ccc2NC1=O.Cl
InChIInChI=1S/C20H23N3O3.ClH/c1-3-17-20(25)23-16-9-6-14(11-18(16)26-17)12(2)22-19(24)10-13-4-7-15(21)8-5-13;/h4-9,11-12,17H,3,10,21H2,1-2H3,(H,22,24)(H,23,25);1H
InChIKeyVESMEBSHDMVKGV-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.22
Rot. Bonds5

About 2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride

2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride (PubChem CID 119806806) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride
PubChem CID119806806
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride
SMILESCCC1Oc2cc(C(C)NC(=O)Cc3ccc(N)cc3)ccc2NC1=O.Cl
InChIInChI=1S/C20H23N3O3.ClH/c1-3-17-20(25)23-16-9-6-14(11-18(16)26-17)12(2)22-19(24)10-13-4-7-15(21)8-5-13;/h4-9,11-12,17H,3,10,21H2,1-2H3,(H,22,24)(H,23,25);1H
InChIKeyVESMEBSHDMVKGV-UHFFFAOYSA-N
XLogP3.22
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119806820
4-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]butanamide
CID 119336842
N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119806850
N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119806809
N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide
CID 96519987
(2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide
CID 119806857
9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120991486
(1R,2R,4S)-N-[(1S)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 129397209
2-ethoxy-N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]benzamide
CID 96519991
2-ethoxy-N-[(1R)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]benzamide
CID 96519992
5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid
CID 122054102
3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid
CID 122032510

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride?
The IUPAC name of 2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride (CID 119806806) is 2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride is CCC1Oc2cc(C(C)NC(=O)Cc3ccc(N)cc3)ccc2NC1=O.Cl.
What is the InChIKey of 2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride?
The InChIKey is VESMEBSHDMVKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3.ClH/c1-3-17-20(25)23-16-9-6-14(11-18(16)26-17)12(2)22-19(24)10-13-4-7-15(21)8-5-13;/h4-9,11-12,17H,3,10,21H2,1-2H3,(H,22,24)(H,23,25);1H.
What are the key properties of 2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride?
2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride has a molecular weight of 389.88 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride is sourced from PubChem (CID 119806806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).