N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide

C17H25N3O3 — CID 119806809

IUPACN-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide
SMILESCCC1Oc2cc(C(C)NC(=O)CCCNC)ccc2NC1=O
InChIInChI=1S/C17H25N3O3/c1-4-14-17(22)20-13-8-7-12(10-15(13)23-14)11(2)19-16(21)6-5-9-18-3/h7-8,10-11,14,18H,4-6,9H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyXJLTXERFEALMNN-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.97
Rot. Bonds7

About N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide

N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide (PubChem CID 119806809) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide
PubChem CID119806809
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC NameN-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide
SMILESCCC1Oc2cc(C(C)NC(=O)CCCNC)ccc2NC1=O
InChIInChI=1S/C17H25N3O3/c1-4-14-17(22)20-13-8-7-12(10-15(13)23-14)11(2)19-16(21)6-5-9-18-3/h7-8,10-11,14,18H,4-6,9H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyXJLTXERFEALMNN-UHFFFAOYSA-N
XLogP1.97
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(methylamino)acetamide;hydrochloride
CID 119806820
N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119806850
N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide
CID 96519987
2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride
CID 119806806
(2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide
CID 119806857
(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
1-(cyclohex-3-en-1-ylmethyl)-3-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]urea
CID 127386032
9-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120991486
4-(methylamino)-N-[1-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]butanamide
CID 119729786

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide?
The IUPAC name of N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide (CID 119806809) is N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide is CCC1Oc2cc(C(C)NC(=O)CCCNC)ccc2NC1=O.
What is the InChIKey of N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide?
The InChIKey is XJLTXERFEALMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-4-14-17(22)20-13-8-7-12(10-15(13)23-14)11(2)19-16(21)6-5-9-18-3/h7-8,10-11,14,18H,4-6,9H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide?
N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide has a molecular weight of 319.41 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide is sourced from PubChem (CID 119806809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).