3-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]benzoic acid

C20H23NO5 — CID 120690589

IUPAC3-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]benzoic acid
SMILESCOc1cc(C)c(CN(C)C(=O)Cc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C20H23NO5/c1-13-8-17(25-3)18(26-4)11-16(13)12-21(2)19(22)10-14-6-5-7-15(9-14)20(23)24/h5-9,11H,10,12H2,1-4H3,(H,23,24)
InChIKeyNSHQHBNNMPCJBQ-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.91
Rot. Bonds7

About 3-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]benzoic acid

3-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]benzoic acid (PubChem CID 120690589) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]benzoic acid
PubChem CID120690589
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name3-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]benzoic acid
SMILESCOc1cc(C)c(CN(C)C(=O)Cc2cccc(C(=O)O)c2)cc1OC
InChIInChI=1S/C20H23NO5/c1-13-8-17(25-3)18(26-4)11-16(13)12-21(2)19(22)10-14-6-5-7-15(9-14)20(23)24/h5-9,11H,10,12H2,1-4H3,(H,23,24)
InChIKeyNSHQHBNNMPCJBQ-UHFFFAOYSA-N
XLogP2.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 9277349
2-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
CID 115151637
3-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 38009809
5-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]furan-2-carboxylic acid
CID 120690586
3-[[(3,4-dimethoxybenzoyl)-methylamino]methyl]benzoic acid
CID 59190884
(3R)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-4,4,4-trifluoro-3-hydroxy-N,3-dimethylbutanamide
CID 9084962
N-methyl-2-(3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 113095853
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(3,5-dimethoxyphenyl)-N-methylpropanamide
CID 9084976
3-benzyl-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylthiourea
CID 9054007
4-(4-chlorophenyl)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylbutanamide
CID 87000731
4-amino-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559279
5-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120690573

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 3-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]benzoic acid (CID 120690589) is 3-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 3-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]benzoic acid is COc1cc(C)c(CN(C)C(=O)Cc2cccc(C(=O)O)c2)cc1OC.
What is the InChIKey of 3-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]benzoic acid?
The InChIKey is NSHQHBNNMPCJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-13-8-17(25-3)18(26-4)11-16(13)12-21(2)19(22)10-14-6-5-7-15(9-14)20(23)24/h5-9,11H,10,12H2,1-4H3,(H,23,24).
What are the key properties of 3-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]benzoic acid?
3-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]benzoic acid has a molecular weight of 357.41 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 120690589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).