2-[1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidin-2-yl]acetic acid

C20H31NO3 — CID 74243559

IUPAC2-[1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidin-2-yl]acetic acid
SMILESCCOc1cc(C)c(CN2CCCCC2CC(=O)O)cc1C(C)C
InChIInChI=1S/C20H31NO3/c1-5-24-19-10-15(4)16(11-18(19)14(2)3)13-21-9-7-6-8-17(21)12-20(22)23/h10-11,14,17H,5-9,12-13H2,1-4H3,(H,22,23)
InChIKeyZUFZQIHPMPGWJC-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.35
Rot. Bonds7

About 2-[1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidin-2-yl]acetic acid

2-[1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidin-2-yl]acetic acid (PubChem CID 74243559) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidin-2-yl]acetic acid
PubChem CID74243559
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name2-[1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidin-2-yl]acetic acid
SMILESCCOc1cc(C)c(CN2CCCCC2CC(=O)O)cc1C(C)C
InChIInChI=1S/C20H31NO3/c1-5-24-19-10-15(4)16(11-18(19)14(2)3)13-21-9-7-6-8-17(21)12-20(22)23/h10-11,14,17H,5-9,12-13H2,1-4H3,(H,22,23)
InChIKeyZUFZQIHPMPGWJC-UHFFFAOYSA-N
XLogP4.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 4314119
4-cyclopropyl-1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-2-methylpiperazine
CID 157019220
2-[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61370725
2-[1-[2-(3,5-dimethylphenoxy)ethyl]piperidin-2-yl]acetic acid
CID 61010857
2-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61371710
(2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 170294062
2-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
CID 77093838
2-[1-[(4-chlorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899444
2-[1-[(2-methylpyrimidin-4-yl)methyl]piperidin-2-yl]acetic acid
CID 115529605
2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899816
2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 114866950
2-[1-[(5-methylfuran-2-yl)methyl]piperidin-2-yl]acetic acid
CID 54899724

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidin-2-yl]acetic acid (CID 74243559) is 2-[1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidin-2-yl]acetic acid is CCOc1cc(C)c(CN2CCCCC2CC(=O)O)cc1C(C)C.
What is the InChIKey of 2-[1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidin-2-yl]acetic acid?
The InChIKey is ZUFZQIHPMPGWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-5-24-19-10-15(4)16(11-18(19)14(2)3)13-21-9-7-6-8-17(21)12-20(22)23/h10-11,14,17H,5-9,12-13H2,1-4H3,(H,22,23).
What are the key properties of 2-[1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidin-2-yl]acetic acid?
2-[1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidin-2-yl]acetic acid has a molecular weight of 333.47 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 74243559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).