2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]benzoic acid

C17H16N2O4 — CID 668002

IUPAC2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]benzoic acid
SMILESCC(=O)N(C)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H16N2O4/c1-11(20)19(2)13-9-7-12(8-10-13)18-16(21)14-5-3-4-6-15(14)17(22)23/h3-10H,1-2H3,(H,18,21)(H,22,23)
InChIKeyBDILVQIKGMDUKZ-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.62
Rot. Bonds4

About 2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]benzoic acid

2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]benzoic acid (PubChem CID 668002) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]benzoic acid
PubChem CID668002
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]benzoic acid
SMILESCC(=O)N(C)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H16N2O4/c1-11(20)19(2)13-9-7-12(8-10-13)18-16(21)14-5-3-4-6-15(14)17(22)23/h3-10H,1-2H3,(H,18,21)(H,22,23)
InChIKeyBDILVQIKGMDUKZ-UHFFFAOYSA-N
XLogP2.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]benzoic acid (CID 668002) is 2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]benzoic acid is CC(=O)N(C)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]benzoic acid?
The InChIKey is BDILVQIKGMDUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-11(20)19(2)13-9-7-12(8-10-13)18-16(21)14-5-3-4-6-15(14)17(22)23/h3-10H,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]benzoic acid?
2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]benzoic acid has a molecular weight of 312.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[acetyl(methyl)amino]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 668002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).