1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid

C28H31NO5 — CID 3641007

IUPAC1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(c2ccccc2)N2CCCCC2C(=O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C28H31NO5/c1-32-24-17-22(18-25(33-2)27(24)34-19-20-11-5-3-6-12-20)26(21-13-7-4-8-14-21)29-16-10-9-15-23(29)28(30)31/h3-8,11-14,17-18,23,26H,9-10,15-16,19H2,1-2H3,(H,30,31)
InChIKeyHSSDDHUOZLRFGF-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.31
Rot. Bonds9

About 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid

1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid (PubChem CID 3641007) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
PubChem CID3641007
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(c2ccccc2)N2CCCCC2C(=O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C28H31NO5/c1-32-24-17-22(18-25(33-2)27(24)34-19-20-11-5-3-6-12-20)26(21-13-7-4-8-14-21)29-16-10-9-15-23(29)28(30)31/h3-8,11-14,17-18,23,26H,9-10,15-16,19H2,1-2H3,(H,30,31)
InChIKeyHSSDDHUOZLRFGF-UHFFFAOYSA-N
XLogP5.31
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4529678
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3957689
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5169999
1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 4264980
1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3995939
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3442662
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3999767
1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3648118
1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3267303
1-[(4-ethylphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3427116
1-[thiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3682736
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid (CID 3641007) is 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid is COc1cc(C(c2ccccc2)N2CCCCC2C(=O)O)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid?
The InChIKey is HSSDDHUOZLRFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-32-24-17-22(18-25(33-2)27(24)34-19-20-11-5-3-6-12-20)26(21-13-7-4-8-14-21)29-16-10-9-15-23(29)28(30)31/h3-8,11-14,17-18,23,26H,9-10,15-16,19H2,1-2H3,(H,30,31).
What are the key properties of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid?
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid has a molecular weight of 461.56 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3641007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).