butyl 4-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]piperidine-1-carboxylate

C36H42ClN3O3 — CID 142675268

IUPACbutyl 4-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C2CCN(CCOc3ccc(C#Cc4ccc(-c5ccc(Cl)cc5)cn4)cc3)CC2)CC1
InChIInChI=1S/C36H42ClN3O3/c1-2-3-25-43-36(41)40-22-18-31(19-23-40)30-16-20-39(21-17-30)24-26-42-35-14-5-28(6-15-35)4-12-34-13-9-32(27-38-34)29-7-10-33(37)11-8-29/h5-11,13-15,27,30-31H,2-3,16-26H2,1H3
InChIKeyUFJPTXKRNBOVHQ-UHFFFAOYSA-N
MW600.20 g/mol
LogP7.54
Rot. Bonds9

About butyl 4-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]piperidine-1-carboxylate

butyl 4-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 142675268) has the molecular formula C36H42ClN3O3 and a molecular weight of 600.20 g/mol. Its IUPAC name is butyl 4-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]piperidine-1-carboxylate
PubChem CID142675268
Molecular FormulaC36H42ClN3O3
Molecular Weight600.20 g/mol
Exact Mass599.29
IUPAC Namebutyl 4-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C2CCN(CCOc3ccc(C#Cc4ccc(-c5ccc(Cl)cc5)cn4)cc3)CC2)CC1
InChIInChI=1S/C36H42ClN3O3/c1-2-3-25-43-36(41)40-22-18-31(19-23-40)30-16-20-39(21-17-30)24-26-42-35-14-5-28(6-15-35)4-12-34-13-9-32(27-38-34)29-7-10-33(37)11-8-29/h5-11,13-15,27,30-31H,2-3,16-26H2,1H3
InChIKeyUFJPTXKRNBOVHQ-UHFFFAOYSA-N
XLogP7.54
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.20
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone
CID 11497172
2-[2-[4-[2-(4-heptan-4-ylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-methylphenyl)pyridine
CID 142889888
1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol
CID 11504274
2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-5-(2-pyrrolidin-1-ylethoxy)pyridine
CID 59835871
1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]phenyl]ethanone
CID 11641633
ethyl 1-[2-(4-chlorophenoxy)ethyl]piperidine-4-carboxylate
CID 27186861
butyl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 108561476
2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl methanesulfonate
CID 86601132
5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine
CID 69060172
N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine
CID 59835756
4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate
CID 14473778
5-(4-chlorophenyl)-2-[2-[3-(nitrosomethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
CID 90907153

Frequently Asked Questions

What is the IUPAC name of butyl 4-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]piperidine-1-carboxylate (CID 142675268) is butyl 4-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(C2CCN(CCOc3ccc(C#Cc4ccc(-c5ccc(Cl)cc5)cn4)cc3)CC2)CC1.
What is the InChIKey of butyl 4-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is UFJPTXKRNBOVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN3O3/c1-2-3-25-43-36(41)40-22-18-31(19-23-40)30-16-20-39(21-17-30)24-26-42-35-14-5-28(6-15-35)4-12-34-13-9-32(27-38-34)29-7-10-33(37)11-8-29/h5-11,13-15,27,30-31H,2-3,16-26H2,1H3.
What are the key properties of butyl 4-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]piperidine-1-carboxylate?
butyl 4-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 600.20 g/mol, XLogP of 7.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142675268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).