1-[4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid

C24H29Cl2NO3 — CID 20544929

IUPAC1-[4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCCCOc2ccccc2CCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C24H29Cl2NO3/c25-21-10-9-18(22(26)17-21)7-8-19-5-1-2-6-23(19)30-16-4-3-13-27-14-11-20(12-15-27)24(28)29/h1-2,5-6,9-10,17,20H,3-4,7-8,11-16H2,(H,28,29)
InChIKeyBVDJEPUPIJZSKR-UHFFFAOYSA-N
MW450.41 g/mol
LogP5.73
Rot. Bonds10

About 1-[4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid

1-[4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid (PubChem CID 20544929) has the molecular formula C24H29Cl2NO3 and a molecular weight of 450.41 g/mol. Its IUPAC name is 1-[4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid
PubChem CID20544929
Molecular FormulaC24H29Cl2NO3
Molecular Weight450.41 g/mol
Exact Mass449.15
IUPAC Name1-[4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCCCOc2ccccc2CCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C24H29Cl2NO3/c25-21-10-9-18(22(26)17-21)7-8-19-5-1-2-6-23(19)30-16-4-3-13-27-14-11-20(12-15-27)24(28)29/h1-2,5-6,9-10,17,20H,3-4,7-8,11-16H2,(H,28,29)
InChIKeyBVDJEPUPIJZSKR-UHFFFAOYSA-N
XLogP5.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid
CID 12852626
1-[4-[2-[2-(4-chlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxamide
CID 20544942
1-[4-[2-(2-phenylethyl)phenoxy]butyl]piperidine-4-carboxamide
CID 3055325
4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine
CID 20545010
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
1-[3-(2,5-dichlorophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 82073050
1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440816
1-[5-(2-chlorophenoxy)pentyl]pyrrolidine
CID 2059007
1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidine-4-carboxylic acid
CID 23622737
1-[3-(2-ethylphenoxy)propyl]piperidin-4-ol
CID 39363366
(3S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 94918445
[1-[2-(2,4-dichlorophenoxy)ethyl]piperidin-4-yl] carbamate
CID 91459026

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid (CID 20544929) is 1-[4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(CCCCOc2ccccc2CCc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid?
The InChIKey is BVDJEPUPIJZSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2NO3/c25-21-10-9-18(22(26)17-21)7-8-19-5-1-2-6-23(19)30-16-4-3-13-27-14-11-20(12-15-27)24(28)29/h1-2,5-6,9-10,17,20H,3-4,7-8,11-16H2,(H,28,29).
What are the key properties of 1-[4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid?
1-[4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid has a molecular weight of 450.41 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(2,4-dichlorophenyl)ethyl]phenoxy]butyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20544929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).