2-[4-[[4-(ethylamino)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid

C22H29NO3 — CID 162677356

IUPAC2-[4-[[4-(ethylamino)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid
SMILESCCNc1ccc(Cc2c(C)cc(OCC(=O)O)cc2C)cc1C(C)C
InChIInChI=1S/C22H29NO3/c1-6-23-21-8-7-17(11-19(21)14(2)3)12-20-15(4)9-18(10-16(20)5)26-13-22(24)25/h7-11,14,23H,6,12-13H2,1-5H3,(H,24,25)
InChIKeyDXHYPIOBUKIKHV-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.91
Rot. Bonds8

About 2-[4-[[4-(ethylamino)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid

2-[4-[[4-(ethylamino)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid (PubChem CID 162677356) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[4-[[4-(ethylamino)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(ethylamino)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid
PubChem CID162677356
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name2-[4-[[4-(ethylamino)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid
SMILESCCNc1ccc(Cc2c(C)cc(OCC(=O)O)cc2C)cc1C(C)C
InChIInChI=1S/C22H29NO3/c1-6-23-21-8-7-17(11-19(21)14(2)3)12-20-15(4)9-18(10-16(20)5)26-13-22(24)25/h7-11,14,23H,6,12-13H2,1-5H3,(H,24,25)
InChIKeyDXHYPIOBUKIKHV-UHFFFAOYSA-N
XLogP4.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[3-[4-(3,3-Dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylanilino]-3,3-dimethylbutan-2-one
CID 44404349
3-[4-({[4'-(2-Ethoxyethoxy)-2',6'-dimethylbiphenyl-3-yl]methyl}amino)-2-fluorophenyl]propanoic acid hydrochloride
CID 57413376
2-[2-Fluoro-4-[[3-(2-methyl-4-propoxyphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 146695343
2-[2-Fluoro-4-[[3-(2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 147146439
2-[4-[[3-(4-Ethoxy-2-methylphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 147329931
2-[4-[[3-(2,6-Dimethyl-4-propoxyphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 147747458
2-[2-Fluoro-4-[[3-(2-propan-2-ylphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 148173135
TR|A agonist 3
CID 148400248
2-[2-Fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methylamino]phenoxy]acetic acid
CID 148485044
2-[4-[[3-(4-Ethoxy-2,6-dimethylphenyl)phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 149144496
2-[2-Fluoro-4-[(3-phenylphenyl)methylamino]phenoxy]acetic acid
CID 153213696
2-[2-Fluoro-4-[[3-(2-fluorophenyl)phenyl]methylamino]phenoxy]acetic acid
CID 155535186

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(ethylamino)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(ethylamino)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid (CID 162677356) is 2-[4-[[4-(ethylamino)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(ethylamino)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(ethylamino)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid is CCNc1ccc(Cc2c(C)cc(OCC(=O)O)cc2C)cc1C(C)C.
What is the InChIKey of 2-[4-[[4-(ethylamino)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid?
The InChIKey is DXHYPIOBUKIKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-6-23-21-8-7-17(11-19(21)14(2)3)12-20-15(4)9-18(10-16(20)5)26-13-22(24)25/h7-11,14,23H,6,12-13H2,1-5H3,(H,24,25).
What are the key properties of 2-[4-[[4-(ethylamino)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid?
2-[4-[[4-(ethylamino)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid has a molecular weight of 355.48 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(ethylamino)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid is sourced from PubChem (CID 162677356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).