1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid

C22H27NO5 — CID 3973428

IUPAC1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(OC)c(C(c2ccccc2)N2CCCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C22H27NO5/c1-26-18-13-20(28-3)19(27-2)12-17(18)21(15-8-5-4-6-9-15)23-11-7-10-16(14-23)22(24)25/h4-6,8-9,12-13,16,21H,7,10-11,14H2,1-3H3,(H,24,25)
InChIKeyXWFOQGJVUYXBMH-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.60
Rot. Bonds7

About 1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3973428) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3973428
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(OC)c(C(c2ccccc2)N2CCCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C22H27NO5/c1-26-18-13-20(28-3)19(27-2)12-17(18)21(15-8-5-4-6-9-15)23-11-7-10-16(14-23)22(24)25/h4-6,8-9,12-13,16,21H,7,10-11,14H2,1-3H3,(H,24,25)
InChIKeyXWFOQGJVUYXBMH-UHFFFAOYSA-N
XLogP3.60
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4528845
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4991113
(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 129460497
1-[(2,4-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3969583
1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272809
1-[(4-phenylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5212471
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(3-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4575395
1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4676977
1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3955631
1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid
CID 4315687

Frequently Asked Questions

What is the IUPAC name of 1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 3973428) is 1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1cc(OC)c(C(c2ccccc2)N2CCCC(C(=O)O)C2)cc1OC.
What is the InChIKey of 1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is XWFOQGJVUYXBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-26-18-13-20(28-3)19(27-2)12-17(18)21(15-8-5-4-6-9-15)23-11-7-10-16(14-23)22(24)25/h4-6,8-9,12-13,16,21H,7,10-11,14H2,1-3H3,(H,24,25).
What are the key properties of 1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3973428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).