1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid

C24H31NO5 — CID 4004052

IUPAC1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(C(c2ccccc2OC)N2CCCC(C(=O)O)C2)cc1OCC
InChIInChI=1S/C24H31NO5/c1-4-29-21-13-12-17(15-22(21)30-5-2)23(19-10-6-7-11-20(19)28-3)25-14-8-9-18(16-25)24(26)27/h6-7,10-13,15,18,23H,4-5,8-9,14,16H2,1-3H3,(H,26,27)
InChIKeyRSWXCSUUZITKPO-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.38
Rot. Bonds9

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

1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4004052) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4004052
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(C(c2ccccc2OC)N2CCCC(C(=O)O)C2)cc1OCC
InChIInChI=1S/C24H31NO5/c1-4-29-21-13-12-17(15-22(21)30-5-2)23(19-10-6-7-11-20(19)28-3)25-14-8-9-18(16-25)24(26)27/h6-7,10-13,15,18,23H,4-5,8-9,14,16H2,1-3H3,(H,26,27)
InChIKeyRSWXCSUUZITKPO-UHFFFAOYSA-N
XLogP4.38
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 129460497
1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4533309
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4211457
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5228885
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 4992968
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992512
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561006
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3874488
1-[(3-ethoxy-4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3616381
1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4028795

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 4004052) is 1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid is CCOc1ccc(C(c2ccccc2OC)N2CCCC(C(=O)O)C2)cc1OCC.
What is the InChIKey of 1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is RSWXCSUUZITKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5/c1-4-29-21-13-12-17(15-22(21)30-5-2)23(19-10-6-7-11-20(19)28-3)25-14-8-9-18(16-25)24(26)27/h6-7,10-13,15,18,23H,4-5,8-9,14,16H2,1-3H3,(H,26,27).
What are the key properties of 1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 413.51 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4004052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).