2-[4-[[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]methyl]phenoxy]acetic acid

C20H22ClNO4 — CID 120538009

IUPAC2-[4-[[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]methyl]phenoxy]acetic acid
SMILESCC(Cc1cccc(Cl)c1)C(=O)N(C)Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C20H22ClNO4/c1-14(10-16-4-3-5-17(21)11-16)20(25)22(2)12-15-6-8-18(9-7-15)26-13-19(23)24/h3-9,11,14H,10,12-13H2,1-2H3,(H,23,24)
InChIKeyGIZMPIVLNGZIHV-UHFFFAOYSA-N
MW375.85 g/mol
LogP3.64
Rot. Bonds8

About 2-[4-[[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]methyl]phenoxy]acetic acid

2-[4-[[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]methyl]phenoxy]acetic acid (PubChem CID 120538009) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is 2-[4-[[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]methyl]phenoxy]acetic acid
PubChem CID120538009
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name2-[4-[[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]methyl]phenoxy]acetic acid
SMILESCC(Cc1cccc(Cl)c1)C(=O)N(C)Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C20H22ClNO4/c1-14(10-16-4-3-5-17(21)11-16)20(25)22(2)12-15-6-8-18(9-7-15)26-13-19(23)24/h3-9,11,14H,10,12-13H2,1-2H3,(H,23,24)
InChIKeyGIZMPIVLNGZIHV-UHFFFAOYSA-N
XLogP3.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenoxy)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 112792407
N-[(3-chlorophenyl)methyl]-N-methyl-2-(4-propoxyphenoxy)acetamide
CID 112792298
(2R)-N-[(3-chlorophenyl)methyl]-2-(6-methoxynaphthalen-2-yl)-N-methylpropanamide
CID 39948381
N-[(3-chlorophenyl)methyl]-3-(ethylamino)-N,2-dimethylpropanamide
CID 62853098
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
2-[4-[[[2-(2-chloro-6-methoxyphenyl)acetyl]-methylamino]methyl]phenoxy]acetic acid
CID 120689902
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 55373200
2-bromo-N-[(3-chlorophenyl)methyl]-N-methylbutanamide
CID 62855920
(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 79012263
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-methylpropanamide
CID 112787380
1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120534178
(2S)-2-(3-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-N-methylbutanamide
CID 94016620

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]methyl]phenoxy]acetic acid (CID 120538009) is 2-[4-[[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]methyl]phenoxy]acetic acid is CC(Cc1cccc(Cl)c1)C(=O)N(C)Cc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]methyl]phenoxy]acetic acid?
The InChIKey is GIZMPIVLNGZIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-14(10-16-4-3-5-17(21)11-16)20(25)22(2)12-15-6-8-18(9-7-15)26-13-19(23)24/h3-9,11,14H,10,12-13H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]methyl]phenoxy]acetic acid?
2-[4-[[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]methyl]phenoxy]acetic acid has a molecular weight of 375.85 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 120538009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).