1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid

C19H24N2O5 — CID 56809721

IUPAC1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCC1Oc2ccccc2N(CCC(=O)NC2(C(=O)O)CCCCC2)C1=O
InChIInChI=1S/C19H24N2O5/c1-13-17(23)21(14-7-3-4-8-15(14)26-13)12-9-16(22)20-19(18(24)25)10-5-2-6-11-19/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,20,22)(H,24,25)
InChIKeyPKZRNXAVUFRWTN-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.09
Rot. Bonds5

About 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid

1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 56809721) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID56809721
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCC1Oc2ccccc2N(CCC(=O)NC2(C(=O)O)CCCCC2)C1=O
InChIInChI=1S/C19H24N2O5/c1-13-17(23)21(14-7-3-4-8-15(14)26-13)12-9-16(22)20-19(18(24)25)10-5-2-6-11-19/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,20,22)(H,24,25)
InChIKeyPKZRNXAVUFRWTN-UHFFFAOYSA-N
XLogP2.09
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 40896337
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylcyclopropyl)methyl]propanamide
CID 17440991
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 51264814
(2R)-4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 27007130
4-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]cyclohexane-1-carboxylic acid
CID 125149910
(2R)-3-methyl-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944204
(2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944206
3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-2-phenylbutyl]propanamide
CID 27034238
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methyl-1-phenylpropyl)propanamide
CID 16572757
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17432260

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid (CID 56809721) is 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid is CC1Oc2ccccc2N(CCC(=O)NC2(C(=O)O)CCCCC2)C1=O.
What is the InChIKey of 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PKZRNXAVUFRWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-13-17(23)21(14-7-3-4-8-15(14)26-13)12-9-16(22)20-19(18(24)25)10-5-2-6-11-19/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,20,22)(H,24,25).
What are the key properties of 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid?
1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 56809721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).