1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid

C22H26BrNO4 — CID 5031430

IUPAC1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1cc(C(c2ccccc2Br)N2CCCCC2C(=O)O)ccc1OC
InChIInChI=1S/C22H26BrNO4/c1-3-28-20-14-15(11-12-19(20)27-2)21(16-8-4-5-9-17(16)23)24-13-7-6-10-18(24)22(25)26/h4-5,8-9,11-12,14,18,21H,3,6-7,10,13H2,1-2H3,(H,25,26)
InChIKeyKZRJFUJDYSMFRR-UHFFFAOYSA-N
MW448.36 g/mol
LogP4.88
Rot. Bonds7

About 1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 5031430) has the molecular formula C22H26BrNO4 and a molecular weight of 448.36 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID5031430
Molecular FormulaC22H26BrNO4
Molecular Weight448.36 g/mol
Exact Mass447.10
IUPAC Name1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1cc(C(c2ccccc2Br)N2CCCCC2C(=O)O)ccc1OC
InChIInChI=1S/C22H26BrNO4/c1-3-28-20-14-15(11-12-19(20)27-2)21(16-8-4-5-9-17(16)23)24-13-7-6-10-18(24)22(25)26/h4-5,8-9,11-12,14,18,21H,3,6-7,10,13H2,1-2H3,(H,25,26)
InChIKeyKZRJFUJDYSMFRR-UHFFFAOYSA-N
XLogP4.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579342
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3536032
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3658747
1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3945279
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3543800
1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4005342
1-[(2,5-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3323628
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(4-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5180897
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4653213

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 5031430) is 1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid is CCOc1cc(C(c2ccccc2Br)N2CCCCC2C(=O)O)ccc1OC.
What is the InChIKey of 1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is KZRJFUJDYSMFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO4/c1-3-28-20-14-15(11-12-19(20)27-2)21(16-8-4-5-9-17(16)23)24-13-7-6-10-18(24)22(25)26/h4-5,8-9,11-12,14,18,21H,3,6-7,10,13H2,1-2H3,(H,25,26).
What are the key properties of 1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 448.36 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5031430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).