3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid

C20H22N2O4 — CID 122032510

IUPAC3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid
SMILESCCC1Oc2cc(C(C)NCc3cccc(C(=O)O)c3)ccc2NC1=O
InChIInChI=1S/C20H22N2O4/c1-3-17-19(23)22-16-8-7-14(10-18(16)26-17)12(2)21-11-13-5-4-6-15(9-13)20(24)25/h4-10,12,17,21H,3,11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyPDZVVBDUFIKMAJ-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.35
Rot. Bonds6

About 3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid

3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid (PubChem CID 122032510) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid
PubChem CID122032510
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid
SMILESCCC1Oc2cc(C(C)NCc3cccc(C(=O)O)c3)ccc2NC1=O
InChIInChI=1S/C20H22N2O4/c1-3-17-19(23)22-16-8-7-14(10-18(16)26-17)12(2)21-11-13-5-4-6-15(9-13)20(24)25/h4-10,12,17,21H,3,11H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyPDZVVBDUFIKMAJ-UHFFFAOYSA-N
XLogP3.35
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119806820
5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid
CID 122054102
(2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide
CID 119806857
4-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]butanamide
CID 119336842
N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]-2-propylsulfanylacetamide
CID 96519987
3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid
CID 103241329
3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258711
2-ethoxy-N-[(1R)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]benzamide
CID 96519992
2-ethoxy-N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]benzamide
CID 96519991
N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119806850
(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
3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 103258914

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid (CID 122032510) is 3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid is CCC1Oc2cc(C(C)NCc3cccc(C(=O)O)c3)ccc2NC1=O.
What is the InChIKey of 3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid?
The InChIKey is PDZVVBDUFIKMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-17-19(23)22-16-8-7-14(10-18(16)26-17)12(2)21-11-13-5-4-6-15(9-13)20(24)25/h4-10,12,17,21H,3,11H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid?
3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid has a molecular weight of 354.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 122032510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).