5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid

C14H18N2O4 — CID 115294923

IUPAC5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)C2(N)CCOCC2)cc1C(=O)O
InChIInChI=1S/C14H18N2O4/c1-9-2-3-10(8-11(9)12(17)18)16-13(19)14(15)4-6-20-7-5-14/h2-3,8H,4-7,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyKLNNILLVBZTGHZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.14
Rot. Bonds3

About 5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid

5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid (PubChem CID 115294923) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid
PubChem CID115294923
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)C2(N)CCOCC2)cc1C(=O)O
InChIInChI=1S/C14H18N2O4/c1-9-2-3-10(8-11(9)12(17)18)16-13(19)14(15)4-6-20-7-5-14/h2-3,8H,4-7,15H2,1H3,(H,16,19)(H,17,18)
InChIKeyKLNNILLVBZTGHZ-UHFFFAOYSA-N
XLogP1.14
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-(4-methylphenyl)oxane-4-carboxamide
CID 113280557
3-amino-N-(3,4-dimethylphenyl)oxolane-3-carboxamide
CID 64891886
5-[(3-aminooxolane-3-carbonyl)amino]-2,3-dimethylbenzoic acid
CID 64892399
5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid
CID 119255383
4-[(3-aminooxolane-3-carbonyl)amino]-2-hydroxybenzoic acid
CID 64892164
5-[(1-aminocyclopropanecarbonyl)amino]-N,N,2-trimethylbenzamide
CID 119808581
5-[(4-aminooxane-4-carbonyl)amino]pyridine-2-carboxylic acid
CID 115295266
5-[(1-aminocyclopropanecarbonyl)amino]-2-chlorobenzoic acid
CID 65464876
4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid
CID 103869180
3-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid
CID 115293785
4-amino-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)oxane-4-carboxamide
CID 115293826
5-[(1-aminocyclopropanecarbonyl)amino]-2-bromobenzoic acid
CID 113281134

Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid?
The IUPAC name of 5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid (CID 115294923) is 5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid is Cc1ccc(NC(=O)C2(N)CCOCC2)cc1C(=O)O.
What is the InChIKey of 5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid?
The InChIKey is KLNNILLVBZTGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-2-3-10(8-11(9)12(17)18)16-13(19)14(15)4-6-20-7-5-14/h2-3,8H,4-7,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid?
5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 115294923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).