4-[(2-methoxy-2-methylbutanoyl)-methylamino]benzoic acid

C14H19NO4 — CID 114105321

IUPAC4-[(2-methoxy-2-methylbutanoyl)-methylamino]benzoic acid
SMILESCCC(C)(OC)C(=O)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-5-14(2,19-4)13(18)15(3)11-8-6-10(7-9-11)12(16)17/h6-9H,5H2,1-4H3,(H,16,17)
InChIKeyOCHXSUTYQFWPMC-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.16
Rot. Bonds5

About 4-[(2-methoxy-2-methylbutanoyl)-methylamino]benzoic acid

4-[(2-methoxy-2-methylbutanoyl)-methylamino]benzoic acid (PubChem CID 114105321) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[(2-methoxy-2-methylbutanoyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-methoxy-2-methylbutanoyl)-methylamino]benzoic acid
PubChem CID114105321
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-[(2-methoxy-2-methylbutanoyl)-methylamino]benzoic acid
SMILESCCC(C)(OC)C(=O)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-5-14(2,19-4)13(18)15(3)11-8-6-10(7-9-11)12(16)17/h6-9H,5H2,1-4H3,(H,16,17)
InChIKeyOCHXSUTYQFWPMC-UHFFFAOYSA-N
XLogP2.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

p-Acetamidobenzoic acid
CID 19266
4-(Dimethylamino)benzoic acid
CID 12092
4-(2,5-Dioxopyrrolidin-1-yl)benzoic acid
CID 351361
Benzoic acid, 4-(diethylamino)-
CID 79480
Deanol Acetamidobenzoate
CID 19265
Roxadimate
CID 42865
4-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 773130
4-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)benzoic acid
CID 86925
4-(Piperidin-1-yl)benzoic acid
CID 764599
4-(4-Methyl-1-piperidinyl)benzoic acid
CID 654809
4-(2-Methylpropanamido)benzoic acid
CID 506050
4-((Methoxycarbonyl)amino)benzoic acid
CID 506054

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-2-methylbutanoyl)-methylamino]benzoic acid?
The IUPAC name of 4-[(2-methoxy-2-methylbutanoyl)-methylamino]benzoic acid (CID 114105321) is 4-[(2-methoxy-2-methylbutanoyl)-methylamino]benzoic acid.
What is the SMILES notation for 4-[(2-methoxy-2-methylbutanoyl)-methylamino]benzoic acid?
The canonical SMILES for 4-[(2-methoxy-2-methylbutanoyl)-methylamino]benzoic acid is CCC(C)(OC)C(=O)N(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-methoxy-2-methylbutanoyl)-methylamino]benzoic acid?
The InChIKey is OCHXSUTYQFWPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-5-14(2,19-4)13(18)15(3)11-8-6-10(7-9-11)12(16)17/h6-9H,5H2,1-4H3,(H,16,17).
What are the key properties of 4-[(2-methoxy-2-methylbutanoyl)-methylamino]benzoic acid?
4-[(2-methoxy-2-methylbutanoyl)-methylamino]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-2-methylbutanoyl)-methylamino]benzoic acid is sourced from PubChem (CID 114105321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).