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

C17H17NO4 — CID 2316984

IUPAC2-[acetyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
SMILESCOc1ccc(CN(C(C)=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H17NO4/c1-12(19)18(11-13-7-9-14(22-2)10-8-13)16-6-4-3-5-15(16)17(20)21/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyCDAWWYGNMDHZFS-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.95
Rot. Bonds5

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

2-[acetyl-[(4-methoxyphenyl)methyl]amino]benzoic acid (PubChem CID 2316984) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[acetyl-[(4-methoxyphenyl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[acetyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
PubChem CID2316984
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-[acetyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
SMILESCOc1ccc(CN(C(C)=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H17NO4/c1-12(19)18(11-13-7-9-14(22-2)10-8-13)16-6-4-3-5-15(16)17(20)21/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyCDAWWYGNMDHZFS-UHFFFAOYSA-N
XLogP2.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(4-methoxyphenyl)methyl]amino]benzoic acid?
The IUPAC name of 2-[acetyl-[(4-methoxyphenyl)methyl]amino]benzoic acid (CID 2316984) is 2-[acetyl-[(4-methoxyphenyl)methyl]amino]benzoic acid.
What is the SMILES notation for 2-[acetyl-[(4-methoxyphenyl)methyl]amino]benzoic acid?
The canonical SMILES for 2-[acetyl-[(4-methoxyphenyl)methyl]amino]benzoic acid is COc1ccc(CN(C(C)=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[acetyl-[(4-methoxyphenyl)methyl]amino]benzoic acid?
The InChIKey is CDAWWYGNMDHZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-12(19)18(11-13-7-9-14(22-2)10-8-13)16-6-4-3-5-15(16)17(20)21/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 2-[acetyl-[(4-methoxyphenyl)methyl]amino]benzoic acid?
2-[acetyl-[(4-methoxyphenyl)methyl]amino]benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(4-methoxyphenyl)methyl]amino]benzoic acid is sourced from PubChem (CID 2316984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).