3-[[(4-tert-butylbenzoyl)amino]methyl]benzoic acid

C19H21NO3 — CID 108745395

IUPAC3-[[(4-tert-butylbenzoyl)amino]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H21NO3/c1-19(2,3)16-9-7-14(8-10-16)17(21)20-12-13-5-4-6-15(11-13)18(22)23/h4-11H,12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyBFHYEVZYRBPKSD-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.61
Rot. Bonds4

About 3-[[(4-tert-butylbenzoyl)amino]methyl]benzoic acid

3-[[(4-tert-butylbenzoyl)amino]methyl]benzoic acid (PubChem CID 108745395) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[[(4-tert-butylbenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4-tert-butylbenzoyl)amino]methyl]benzoic acid
PubChem CID108745395
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name3-[[(4-tert-butylbenzoyl)amino]methyl]benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H21NO3/c1-19(2,3)16-9-7-14(8-10-16)17(21)20-12-13-5-4-6-15(11-13)18(22)23/h4-11H,12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyBFHYEVZYRBPKSD-UHFFFAOYSA-N
XLogP3.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-tert-butylbenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(4-tert-butylbenzoyl)amino]methyl]benzoic acid (CID 108745395) is 3-[[(4-tert-butylbenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4-tert-butylbenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(4-tert-butylbenzoyl)amino]methyl]benzoic acid is CC(C)(C)c1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[(4-tert-butylbenzoyl)amino]methyl]benzoic acid?
The InChIKey is BFHYEVZYRBPKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-19(2,3)16-9-7-14(8-10-16)17(21)20-12-13-5-4-6-15(11-13)18(22)23/h4-11H,12H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 3-[[(4-tert-butylbenzoyl)amino]methyl]benzoic acid?
3-[[(4-tert-butylbenzoyl)amino]methyl]benzoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-tert-butylbenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 108745395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).