4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid

C31H33N3O3 — CID 58958150

IUPAC4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
SMILESCc1cc(Nc2cccc(OCCN3CCC(Cc4ccccc4)(C(=O)O)CC3)c2)c2ccccc2n1
InChIInChI=1S/C31H33N3O3/c1-23-20-29(27-12-5-6-13-28(27)32-23)33-25-10-7-11-26(21-25)37-19-18-34-16-14-31(15-17-34,30(35)36)22-24-8-3-2-4-9-24/h2-13,20-21H,14-19,22H2,1H3,(H,32,33)(H,35,36)
InChIKeySODNYAUPHIJMBW-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.08
Rot. Bonds9

About 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid

4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid (PubChem CID 58958150) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
PubChem CID58958150
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
SMILESCc1cc(Nc2cccc(OCCN3CCC(Cc4ccccc4)(C(=O)O)CC3)c2)c2ccccc2n1
InChIInChI=1S/C31H33N3O3/c1-23-20-29(27-12-5-6-13-28(27)32-23)33-25-10-7-11-26(21-25)37-19-18-34-16-14-31(15-17-34,30(35)36)22-24-8-3-2-4-9-24/h2-13,20-21H,14-19,22H2,1H3,(H,32,33)(H,35,36)
InChIKeySODNYAUPHIJMBW-UHFFFAOYSA-N
XLogP6.08
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-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

N,4-dibenzyl-N-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxamide
CID 59644209
[4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 59644218
4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
CID 59644216
4-hexyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
CID 59644326
3-[(2-methylquinolin-4-yl)amino]benzoic acid
CID 43419955
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 58958075
N-[3-[2-[4-(3,5-dimethylphenyl)-4-methylpiperidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 71137961
2-methyl-N-[3-[3-(2-phenylpropan-2-ylamino)propoxy]phenyl]quinolin-4-amine
CID 10071079
1-[2-[3-(benzenesulfonamido)phenoxy]ethyl]-4-phenylpiperidine-4-carboxylic acid;4-cyclohexyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid;4-hexyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid;4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid;1-[2-[[3-[(2-methylquinolin-4-yl)amino]benzoyl]amino]ethyl]-4-phenylpiperidine-4-carboxylic acid;1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]-4-phenylpiperidine-4-carboxylic acid;1-[2-[3-[(2-methylquinolin-4-yl)amino]-5-phenylphenoxy]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 159366650
2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine
CID 59644155
3-(4-benzylpiperidin-1-yl)-1-[3-[(2-methylquinolin-4-yl)amino]phenyl]propan-1-ol
CID 59644267
1-[2-(3-chlorophenoxy)ethyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126737

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid (CID 58958150) is 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid is Cc1cc(Nc2cccc(OCCN3CCC(Cc4ccccc4)(C(=O)O)CC3)c2)c2ccccc2n1.
What is the InChIKey of 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid?
The InChIKey is SODNYAUPHIJMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-23-20-29(27-12-5-6-13-28(27)32-23)33-25-10-7-11-26(21-25)37-19-18-34-16-14-31(15-17-34,30(35)36)22-24-8-3-2-4-9-24/h2-13,20-21H,14-19,22H2,1H3,(H,32,33)(H,35,36).
What are the key properties of 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid?
4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid has a molecular weight of 495.62 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58958150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).