1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid

C24H31NO6 — CID 3945279

IUPAC1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1cc(C(c2cc(OC)ccc2OC)N2CCCCC2C(=O)O)ccc1OC
InChIInChI=1S/C24H31NO6/c1-5-31-22-14-16(9-11-21(22)30-4)23(25-13-7-6-8-19(25)24(26)27)18-15-17(28-2)10-12-20(18)29-3/h9-12,14-15,19,23H,5-8,13H2,1-4H3,(H,26,27)
InChIKeyZXMDLVQFRVGNPP-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.14
Rot. Bonds9

About 1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3945279) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3945279
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1cc(C(c2cc(OC)ccc2OC)N2CCCCC2C(=O)O)ccc1OC
InChIInChI=1S/C24H31NO6/c1-5-31-22-14-16(9-11-21(22)30-4)23(25-13-7-6-8-19(25)24(26)27)18-15-17(28-2)10-12-20(18)29-3/h9-12,14-15,19,23H,5-8,13H2,1-4H3,(H,26,27)
InChIKeyZXMDLVQFRVGNPP-UHFFFAOYSA-N
XLogP4.14
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,5-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3323628
1-[(2,5-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4291328
1-[(4-ethoxy-3-methoxyphenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4299590
1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5031430
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3934510
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3658747
1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5040339
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3543800
1-[1-(2,5-dimethoxyphenyl)propyl]piperidine-2-carboxylic acid
CID 4559409
1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4027240
1-[(3-chlorophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5033524

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 3945279) is 1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid is CCOc1cc(C(c2cc(OC)ccc2OC)N2CCCCC2C(=O)O)ccc1OC.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is ZXMDLVQFRVGNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-5-31-22-14-16(9-11-21(22)30-4)23(25-13-7-6-8-19(25)24(26)27)18-15-17(28-2)10-12-20(18)29-3/h9-12,14-15,19,23H,5-8,13H2,1-4H3,(H,26,27).
What are the key properties of 1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 429.51 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3945279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).