2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid

C20H23NO3 — CID 58148950

IUPAC2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C)cc1CNC1CC1
InChIInChI=1S/C20H23NO3/c1-13-3-7-17(15(9-13)12-21-16-5-6-16)18-10-14(11-20(22)23)4-8-19(18)24-2/h3-4,7-10,16,21H,5-6,11-12H2,1-2H3,(H,22,23)
InChIKeyJHWGJYASACUFDL-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.55
Rot. Bonds7

About 2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid (PubChem CID 58148950) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
PubChem CID58148950
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(C)cc1CNC1CC1
InChIInChI=1S/C20H23NO3/c1-13-3-7-17(15(9-13)12-21-16-5-6-16)18-10-14(11-20(22)23)4-8-19(18)24-2/h3-4,7-10,16,21H,5-6,11-12H2,1-2H3,(H,22,23)
InChIKeyJHWGJYASACUFDL-UHFFFAOYSA-N
XLogP3.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[3-[2-[(cyclopentylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetate
CID 58149067
N-[[5-chloro-2-(2-methoxy-5-methylphenyl)phenyl]methyl]cyclopropanamine
CID 66161691
2-[3-[2-[[acetyl(methyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58149215
2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148876
2-[3-[2-[[cyclobutanecarbonyl(ethyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148955
2-[3-[2-(benzylsulfinylmethyl)-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58460080
2-[3-[2-[[ethyl(2-methylpropanoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148904
4-[(2-methoxy-5-methylphenyl)methylamino]cyclohexan-1-ol
CID 43406651
2-[3-[2-[[acetyl-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148891
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid
CID 66604258
2-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid
CID 58120055
2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041512

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid (CID 58148950) is 2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(C)cc1CNC1CC1.
What is the InChIKey of 2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is JHWGJYASACUFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-13-3-7-17(15(9-13)12-21-16-5-6-16)18-10-14(11-20(22)23)4-8-19(18)24-2/h3-4,7-10,16,21H,5-6,11-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 325.41 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(cyclopropylamino)methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 58148950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).