3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid

C18H19NO5 — CID 59190884

IUPAC3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid
SMILESCOc1ccc(C(=O)N(C)Cc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C18H19NO5/c1-19(11-12-5-4-6-14(9-12)18(21)22)17(20)13-7-8-15(23-2)16(10-13)24-3/h4-10H,11H2,1-3H3,(H,21,22)
InChIKeyDMWCFYGMHBNWGZ-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.67
Rot. Bonds6

About 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid

3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid (PubChem CID 59190884) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid
PubChem CID59190884
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid
SMILESCOc1ccc(C(=O)N(C)Cc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C18H19NO5/c1-19(11-12-5-4-6-14(9-12)18(21)22)17(20)13-7-8-15(23-2)16(10-13)24-3/h4-10H,11H2,1-3H3,(H,21,22)
InChIKeyDMWCFYGMHBNWGZ-UHFFFAOYSA-N
XLogP2.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-phenoxybenzamide
CID 17442743
N-benzyl-3-methoxy-N-methyl-4-prop-2-enoxybenzamide
CID 134016517
N-[(3-aminophenyl)methyl]-3-methoxy-N,4-dimethylbenzamide
CID 43457763
N-[(4-chlorophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 28632210
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-methylsulfonylbenzamide
CID 18111551
N-[(3-aminophenyl)methyl]-3-fluoro-4-methoxy-N-methylbenzamide
CID 62057932
4-amino-N-benzyl-3-methoxy-N-methylbenzamide
CID 104782312
3-methoxy-N-[(3-methoxyphenyl)methyl]-N-methylbenzamide
CID 22070414
N-[(3-chlorophenyl)methyl]-3-hydroxy-4-methoxy-N-methylbenzamide
CID 79593528
3-bromo-4-methoxy-N-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 60737430
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 10424874
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid (CID 59190884) is 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid is COc1ccc(C(=O)N(C)Cc2cccc(C(=O)O)c2)cc1OC.
What is the InChIKey of 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid?
The InChIKey is DMWCFYGMHBNWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-19(11-12-5-4-6-14(9-12)18(21)22)17(20)13-7-8-15(23-2)16(10-13)24-3/h4-10H,11H2,1-3H3,(H,21,22).
What are the key properties of 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid?
3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid has a molecular weight of 329.35 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid is sourced from PubChem (CID 59190884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).