1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid

C21H25NO4 — CID 122040812

IUPAC1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(CN2CCCC(C(=O)O)C2)cc1OCc1ccccc1
InChIInChI=1S/C21H25NO4/c1-25-19-10-9-17(13-22-11-5-8-18(14-22)21(23)24)12-20(19)26-15-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18H,5,8,11,13-15H2,1H3,(H,23,24)
InChIKeyOBWFWXLTCZIYBS-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.57
Rot. Bonds7

About 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 122040812) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID122040812
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(CN2CCCC(C(=O)O)C2)cc1OCc1ccccc1
InChIInChI=1S/C21H25NO4/c1-25-19-10-9-17(13-22-11-5-8-18(14-22)21(23)24)12-20(19)26-15-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18H,5,8,11,13-15H2,1H3,(H,23,24)
InChIKeyOBWFWXLTCZIYBS-UHFFFAOYSA-N
XLogP3.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 2933537
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
(4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 90483542
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 2930889
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 3409928
[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 756481
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120913068
1-[(3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl]-2-phenylethanone
CID 95888911
1-[(4-methoxy-3-methylphenyl)methyl]piperidine-3-carboxamide
CID 6456310
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65053978

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 122040812) is 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1ccc(CN2CCCC(C(=O)O)C2)cc1OCc1ccccc1.
What is the InChIKey of 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is OBWFWXLTCZIYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-25-19-10-9-17(13-22-11-5-8-18(14-22)21(23)24)12-20(19)26-15-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18H,5,8,11,13-15H2,1H3,(H,23,24).
What are the key properties of 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 355.43 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122040812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).