1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid

C22H26ClNO4 — CID 3561006

IUPAC1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(Cl)cc1C(c1ccccc1OC)N1CCCC(C(=O)O)C1
InChIInChI=1S/C22H26ClNO4/c1-3-28-20-11-10-16(23)13-18(20)21(17-8-4-5-9-19(17)27-2)24-12-6-7-15(14-24)22(25)26/h4-5,8-11,13,15,21H,3,6-7,12,14H2,1-2H3,(H,25,26)
InChIKeyFGNVFWFVTZETLV-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.63
Rot. Bonds7

About 1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3561006) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3561006
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(Cl)cc1C(c1ccccc1OC)N1CCCC(C(=O)O)C1
InChIInChI=1S/C22H26ClNO4/c1-3-28-20-11-10-16(23)13-18(20)21(17-8-4-5-9-19(17)27-2)24-12-6-7-15(14-24)22(25)26/h4-5,8-11,13,15,21H,3,6-7,12,14H2,1-2H3,(H,25,26)
InChIKeyFGNVFWFVTZETLV-UHFFFAOYSA-N
XLogP4.63
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5023172
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5021326
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[(5-chloro-2-ethoxyphenyl)-(furan-2-yl)methyl]piperidine-3-carboxylic acid
CID 4290710
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 3922146
1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3955631
1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4676977
1-[(5-chloro-2-methoxyphenyl)-pyridin-4-ylmethyl]piperidine-3-carboxylic acid
CID 3936362
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3946598
(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 129460497
1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3253155

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 3561006) is 1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid is CCOc1ccc(Cl)cc1C(c1ccccc1OC)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is FGNVFWFVTZETLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-3-28-20-11-10-16(23)13-18(20)21(17-8-4-5-9-19(17)27-2)24-12-6-7-15(14-24)22(25)26/h4-5,8-11,13,15,21H,3,6-7,12,14H2,1-2H3,(H,25,26).
What are the key properties of 1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 403.91 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3561006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).