4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid

C18H18N2O4 — CID 17172328

IUPAC4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
SMILESCC(C)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H18N2O4/c1-11(2)16(21)19-14-7-3-12(4-8-14)17(22)20-15-9-5-13(6-10-15)18(23)24/h3-11H,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyDCVHWEPJNVNCHG-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.23
Rot. Bonds5

About 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid

4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid (PubChem CID 17172328) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
PubChem CID17172328
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
SMILESCC(C)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H18N2O4/c1-11(2)16(21)19-14-7-3-12(4-8-14)17(22)20-15-9-5-13(6-10-15)18(23)24/h3-11H,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyDCVHWEPJNVNCHG-UHFFFAOYSA-N
XLogP3.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,4-N-bis[4-(2-methylpropanoylamino)phenyl]benzene-1,4-dicarboxamide
CID 17188207
N-(4-tert-butylphenyl)-4-(2-methylpropanoylamino)benzamide
CID 39088297
4-bromo-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 42120723
N-(3,5-dimethylphenyl)-4-(2-methylpropanoylamino)benzamide
CID 51179788
N-[4-(2-methylpropanoylamino)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55824637
4-[[4-[(4-acetamidobenzoyl)amino]benzoyl]amino]benzoic acid
CID 155141284
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide
CID 39723048
N-(4-cyanophenyl)-4-(2-methylpropanoylamino)benzamide
CID 977438
N-[4-(hydrazinecarbonyl)phenyl]-2-methylpropanamide
CID 952336
N-[4-[[(4-tert-butylbenzoyl)amino]carbamoyl]phenyl]-2-methylpropanamide
CID 4925295
3,4-dimethyl-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 893199
N-[4-(2-methylpropanoylamino)phenyl]-4-(propan-2-yloxymethyl)benzamide
CID 30865071

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid (CID 17172328) is 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid is CC(C)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid?
The InChIKey is DCVHWEPJNVNCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11(2)16(21)19-14-7-3-12(4-8-14)17(22)20-15-9-5-13(6-10-15)18(23)24/h3-11H,1-2H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid?
4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid has a molecular weight of 326.35 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid is sourced from PubChem (CID 17172328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).