3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid

C21H23NO5 — CID 120551363

IUPAC3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid
SMILESCc1ccc(CNC(=O)Cc2cccc(C(=O)O)c2)c(OC2CCOC2)c1
InChIInChI=1S/C21H23NO5/c1-14-5-6-17(19(9-14)27-18-7-8-26-13-18)12-22-20(23)11-15-3-2-4-16(10-15)21(24)25/h2-6,9-10,18H,7-8,11-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyZNDDYQSPXLTYDE-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.72
Rot. Bonds7

About 3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid

3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid (PubChem CID 120551363) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid
PubChem CID120551363
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid
SMILESCc1ccc(CNC(=O)Cc2cccc(C(=O)O)c2)c(OC2CCOC2)c1
InChIInChI=1S/C21H23NO5/c1-14-5-6-17(19(9-14)27-18-7-8-26-13-18)12-22-20(23)11-15-3-2-4-16(10-15)21(24)25/h2-6,9-10,18H,7-8,11-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyZNDDYQSPXLTYDE-UHFFFAOYSA-N
XLogP2.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid with MolForge

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Related Compounds

2-(methylamino)-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]acetamide;hydrochloride
CID 119812658
N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]prop-2-enamide
CID 166406216
2-amino-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-2-phenylacetamide;hydrochloride
CID 119340201
cis-(1R,2S)-2-amino-N-[[4-methyl-2-[(3R)-oxolan-3-yl]oxyphenyl]methyl]cyclopentane-1-carboxamide
CID 124697565
cis-(1R,3S)-3-amino-N-[[4-methyl-2-[(3R)-oxolan-3-yl]oxyphenyl]methyl]cyclopentane-1-carboxamide
CID 124697586
trans-(1R,2R)-2-amino-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]cyclopentane-1-carboxamide
CID 125146337
2-amino-3-methoxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]propanamide
CID 120992488
2-amino-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pentanamide;hydrochloride
CID 119340205
3-[(dimethylamino)methyl]-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 139005777
4-cyano-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-1H-pyrrole-2-carboxamide
CID 97224334
3-(1H-imidazo[4,5-b]pyridin-2-yl)-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]propanamide
CID 139005782
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid (CID 120551363) is 3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid is Cc1ccc(CNC(=O)Cc2cccc(C(=O)O)c2)c(OC2CCOC2)c1.
What is the InChIKey of 3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid?
The InChIKey is ZNDDYQSPXLTYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-14-5-6-17(19(9-14)27-18-7-8-26-13-18)12-22-20(23)11-15-3-2-4-16(10-15)21(24)25/h2-6,9-10,18H,7-8,11-13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid?
3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid has a molecular weight of 369.42 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 120551363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).