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

C30H39N3O3 — CID 59644326

IUPAC4-hexyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
SMILESCCCCCCC1(C(=O)O)CCN(CCOc2cccc(Nc3cc(C)nc4ccccc34)c2)CC1
InChIInChI=1S/C30H39N3O3/c1-3-4-5-8-14-30(29(34)35)15-17-33(18-16-30)19-20-36-25-11-9-10-24(22-25)32-28-21-23(2)31-27-13-7-6-12-26(27)28/h6-7,9-13,21-22H,3-5,8,14-20H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyZRYFZTADQZWMLH-UHFFFAOYSA-N
MW489.66 g/mol
LogP6.80
Rot. Bonds12

About 4-hexyl-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 (PubChem CID 59644326) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 4-hexyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-hexyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
PubChem CID59644326
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name4-hexyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
SMILESCCCCCCC1(C(=O)O)CCN(CCOc2cccc(Nc3cc(C)nc4ccccc34)c2)CC1
InChIInChI=1S/C30H39N3O3/c1-3-4-5-8-14-30(29(34)35)15-17-33(18-16-30)19-20-36-25-11-9-10-24(22-25)32-28-21-23(2)31-27-13-7-6-12-26(27)28/h6-7,9-13,21-22H,3-5,8,14-20H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyZRYFZTADQZWMLH-UHFFFAOYSA-N
XLogP6.80
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-hexyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
CID 58958150
4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
CID 59644216
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
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
3-[(2-methylquinolin-4-yl)amino]benzoic acid
CID 43419955
2-methyl-N-[3-[3-(2-phenylpropan-2-ylamino)propoxy]phenyl]quinolin-4-amine
CID 10071079
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-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine
CID 59644155
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 58958075
3-[(2-methylquinolin-4-yl)amino]benzamide
CID 90862215
1-[2-(3-chlorophenoxy)ethyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126737

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-hexyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid (CID 59644326) is 4-hexyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-hexyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-hexyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid is CCCCCCC1(C(=O)O)CCN(CCOc2cccc(Nc3cc(C)nc4ccccc34)c2)CC1.
What is the InChIKey of 4-hexyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid?
The InChIKey is ZRYFZTADQZWMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-3-4-5-8-14-30(29(34)35)15-17-33(18-16-30)19-20-36-25-11-9-10-24(22-25)32-28-21-23(2)31-27-13-7-6-12-26(27)28/h6-7,9-13,21-22H,3-5,8,14-20H2,1-2H3,(H,31,32)(H,34,35).
What are the key properties of 4-hexyl-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 has a molecular weight of 489.66 g/mol, XLogP of 6.80, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59644326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).