1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid

C22H26ClNO4 — CID 5108088

IUPAC1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2cccc(Cl)c2)N2CCCCC2C(=O)O)cc1OC
InChIInChI=1S/C22H26ClNO4/c1-3-28-19-11-10-16(14-20(19)27-2)21(15-7-6-8-17(23)13-15)24-12-5-4-9-18(24)22(25)26/h6-8,10-11,13-14,18,21H,3-5,9,12H2,1-2H3,(H,25,26)
InChIKeyDMKRRRYRJAKKMP-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.78
Rot. Bonds7

About 1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 5108088) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID5108088
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2cccc(Cl)c2)N2CCCCC2C(=O)O)cc1OC
InChIInChI=1S/C22H26ClNO4/c1-3-28-19-11-10-16(14-20(19)27-2)21(15-7-6-8-17(23)13-15)24-12-5-4-9-18(24)22(25)26/h6-8,10-11,13-14,18,21H,3-5,9,12H2,1-2H3,(H,25,26)
InChIKeyDMKRRRYRJAKKMP-UHFFFAOYSA-N
XLogP4.78
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 ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3951924
1-[(4-ethoxy-3-methoxyphenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4299590
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4213777
1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3910221
1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3908765
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(3-chlorophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5033524
1-[(2,5-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3323628
1-[(4-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5180897
1-[(4-ethoxy-3-methoxyphenyl)-pyridin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3899211
1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5007134

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 5108088) is 1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid is CCOc1ccc(C(c2cccc(Cl)c2)N2CCCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is DMKRRRYRJAKKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-3-28-19-11-10-16(14-20(19)27-2)21(15-7-6-8-17(23)13-15)24-12-5-4-9-18(24)22(25)26/h6-8,10-11,13-14,18,21H,3-5,9,12H2,1-2H3,(H,25,26).
What are the key properties of 1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 403.91 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5108088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).