1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid

C21H24BrNO4 — CID 3369905

IUPAC1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(CN2CCC(C(=O)O)CC2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C21H24BrNO4/c1-26-19-11-17(13-23-9-7-16(8-10-23)21(24)25)18(22)12-20(19)27-14-15-5-3-2-4-6-15/h2-6,11-12,16H,7-10,13-14H2,1H3,(H,24,25)
InChIKeyAQMPNATWADKFJS-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.33
Rot. Bonds7

About 1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3369905) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3369905
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Name1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(CN2CCC(C(=O)O)CC2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C21H24BrNO4/c1-26-19-11-17(13-23-9-7-16(8-10-23)21(24)25)18(22)12-20(19)27-14-15-5-3-2-4-6-15/h2-6,11-12,16H,7-10,13-14H2,1H3,(H,24,25)
InChIKeyAQMPNATWADKFJS-UHFFFAOYSA-N
XLogP4.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 43441437
1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine
CID 1375737
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 65056254
1-[(5-chloro-4-methyl-2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4001702
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
1-bromo-2-(bromomethyl)-4-methoxy-5-phenylmethoxybenzene
CID 12062736
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carbohydrazide
CID 54848264
4-bromo-5-(morpholin-4-ylmethyl)-2-phenylmethoxybenzoic acid
CID 66611351
1-[(6,7-dimethoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid
CID 166293062
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 3369905) is 1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1cc(CN2CCC(C(=O)O)CC2)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is AQMPNATWADKFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-26-19-11-17(13-23-9-7-16(8-10-23)21(24)25)18(22)12-20(19)27-14-15-5-3-2-4-6-15/h2-6,11-12,16H,7-10,13-14H2,1H3,(H,24,25).
What are the key properties of 1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 434.33 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3369905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).