1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

C20H25NO3S — CID 3935163

IUPAC1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccccc1C(c1cc(C)cs1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C20H25NO3S/c1-3-24-17-9-5-4-8-16(17)19(18-11-14(2)13-25-18)21-10-6-7-15(12-21)20(22)23/h4-5,8-9,11,13,15,19H,3,6-7,10,12H2,1-2H3,(H,22,23)
InChIKeyDKZZEIFWIUHONR-UHFFFAOYSA-N
MW359.49 g/mol
LogP4.34
Rot. Bonds6

About 1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 3935163) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID3935163
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccccc1C(c1cc(C)cs1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C20H25NO3S/c1-3-24-17-9-5-4-8-16(17)19(18-11-14(2)13-25-18)21-10-6-7-15(12-21)20(22)23/h4-5,8-9,11,13,15,19H,3,6-7,10,12H2,1-2H3,(H,22,23)
InChIKeyDKZZEIFWIUHONR-UHFFFAOYSA-N
XLogP4.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-fluoro-2-methoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4004901
1-[(3-methyl-4-pyridinyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3521206
1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3253155
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561006
1-[(5-chloro-2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3414870
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(4-methylsulfanylphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3465094
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4272806
1-[phenyl-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4267257
1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3535376

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (CID 3935163) is 1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is CCOc1ccccc1C(c1cc(C)cs1)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is DKZZEIFWIUHONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-3-24-17-9-5-4-8-16(17)19(18-11-14(2)13-25-18)21-10-6-7-15(12-21)20(22)23/h4-5,8-9,11,13,15,19H,3,6-7,10,12H2,1-2H3,(H,22,23).
What are the key properties of 1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 359.49 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3935163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).