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

C22H26BrNO4 — CID 4533309

IUPAC1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(C(c2cccc(Br)c2)N2CCCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C22H26BrNO4/c1-3-28-19-10-9-16(13-20(19)27-2)21(15-6-4-8-18(23)12-15)24-11-5-7-17(14-24)22(25)26/h4,6,8-10,12-13,17,21H,3,5,7,11,14H2,1-2H3,(H,25,26)
InChIKeySOYAGZBMMANCPA-UHFFFAOYSA-N
MW448.36 g/mol
LogP4.74
Rot. Bonds7

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

1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4533309) has the molecular formula C22H26BrNO4 and a molecular weight of 448.36 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4533309
Molecular FormulaC22H26BrNO4
Molecular Weight448.36 g/mol
Exact Mass447.10
IUPAC Name1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(C(c2cccc(Br)c2)N2CCCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C22H26BrNO4/c1-3-28-19-10-9-16(13-20(19)27-2)21(15-6-4-8-18(23)12-15)24-11-5-7-17(14-24)22(25)26/h4,6,8-10,12-13,17,21H,3,5,7,11,14H2,1-2H3,(H,25,26)
InChIKeySOYAGZBMMANCPA-UHFFFAOYSA-N
XLogP4.74
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 ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3439691
1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4672401
1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5228885
1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4028795
1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4676977
1-[(3-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4575395
1-[(3-ethoxy-4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3616381
1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3664904
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992512
1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272809

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 4533309) is 1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is CCOc1ccc(C(c2cccc(Br)c2)N2CCCC(C(=O)O)C2)cc1OC.
What is the InChIKey of 1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is SOYAGZBMMANCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO4/c1-3-28-19-10-9-16(13-20(19)27-2)21(15-6-4-8-18(23)12-15)24-11-5-7-17(14-24)22(25)26/h4,6,8-10,12-13,17,21H,3,5,7,11,14H2,1-2H3,(H,25,26).
What are the key properties of 1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 448.36 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4533309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).