2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid

C16H23NO4 — CID 60910926

IUPAC2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1OCC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C16H23NO4/c1-10(2)17(11(3)4)14(18)9-21-15-12(5)7-6-8-13(15)16(19)20/h6-8,10-11H,9H2,1-5H3,(H,19,20)
InChIKeyUPHIJYUKKQJCJJ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.72
Rot. Bonds6

About 2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid

2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid (PubChem CID 60910926) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid
PubChem CID60910926
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1OCC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C16H23NO4/c1-10(2)17(11(3)4)14(18)9-21-15-12(5)7-6-8-13(15)16(19)20/h6-8,10-11H,9H2,1-5H3,(H,19,20)
InChIKeyUPHIJYUKKQJCJJ-UHFFFAOYSA-N
XLogP2.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(dimethylamino)-3-oxopropoxy]-3-methylbenzoic acid
CID 54879270
2-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methylbenzoic acid
CID 60911052
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
2-heptoxy-3-methylbenzoic acid
CID 54560597
2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid
CID 112611861
2-[(3,5-dimethylphenyl)methoxy]-3-methylbenzoic acid
CID 60911444
2-(3-methylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 892170
2-[2-(3-methoxypropylamino)-2-oxoethoxy]-3-methylbenzoic acid
CID 60910671
5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid
CID 103601812
2-(2-formyl-6-methylphenoxy)-N-methyl-N-propan-2-ylacetamide
CID 112611070
3-methyl-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoic acid
CID 60910796

Frequently Asked Questions

What is the IUPAC name of 2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid?
The IUPAC name of 2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid (CID 60910926) is 2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid.
What is the SMILES notation for 2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid?
The canonical SMILES for 2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1OCC(=O)N(C(C)C)C(C)C.
What is the InChIKey of 2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid?
The InChIKey is UPHIJYUKKQJCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10(2)17(11(3)4)14(18)9-21-15-12(5)7-6-8-13(15)16(19)20/h6-8,10-11H,9H2,1-5H3,(H,19,20).
What are the key properties of 2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid?
2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]-3-methylbenzoic acid is sourced from PubChem (CID 60910926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).