3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid

C17H17NO5 — CID 108767636

IUPAC3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid
SMILESCOc1cccc(OC)c1C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H17NO5/c1-22-13-7-4-8-14(23-2)15(13)16(19)18-10-11-5-3-6-12(9-11)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyHCBHBOFZRZYEIA-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.33
Rot. Bonds6

About 3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid

3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid (PubChem CID 108767636) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid
PubChem CID108767636
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid
SMILESCOc1cccc(OC)c1C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H17NO5/c1-22-13-7-4-8-14(23-2)15(13)16(19)18-10-11-5-3-6-12(9-11)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyHCBHBOFZRZYEIA-UHFFFAOYSA-N
XLogP2.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384674
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
3-[[(4-methoxy-3-propan-2-ylbenzoyl)amino]methyl]benzoic acid
CID 167861012
2,6-dimethoxy-N-[(4-methoxy-3-methylphenyl)methyl]benzamide
CID 110779766
N-[(4-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 5216116
2,6-dimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 743463
3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
CID 61162466
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 110784344
N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide
CID 62311612

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid (CID 108767636) is 3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid is COc1cccc(OC)c1C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid?
The InChIKey is HCBHBOFZRZYEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-22-13-7-4-8-14(23-2)15(13)16(19)18-10-11-5-3-6-12(9-11)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid?
3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid has a molecular weight of 315.33 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 108767636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).