3-(4-chlorophenoxy)propyl 4-pentan-3-ylpiperazine-1-carboxylate

C19H29ClN2O3 — CID 58847384

IUPAC3-(4-chlorophenoxy)propyl 4-pentan-3-ylpiperazine-1-carboxylate
SMILESCCC(CC)N1CCN(C(=O)OCCCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H29ClN2O3/c1-3-17(4-2)21-10-12-22(13-11-21)19(23)25-15-5-14-24-18-8-6-16(20)7-9-18/h6-9,17H,3-5,10-15H2,1-2H3
InChIKeyIVUPUEXGATWSCJ-UHFFFAOYSA-N
MW368.91 g/mol
LogP4.05
Rot. Bonds8

About 3-(4-chlorophenoxy)propyl 4-pentan-3-ylpiperazine-1-carboxylate

3-(4-chlorophenoxy)propyl 4-pentan-3-ylpiperazine-1-carboxylate (PubChem CID 58847384) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)propyl 4-pentan-3-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name3-(4-chlorophenoxy)propyl 4-pentan-3-ylpiperazine-1-carboxylate
PubChem CID58847384
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC Name3-(4-chlorophenoxy)propyl 4-pentan-3-ylpiperazine-1-carboxylate
SMILESCCC(CC)N1CCN(C(=O)OCCCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H29ClN2O3/c1-3-17(4-2)21-10-12-22(13-11-21)19(23)25-15-5-14-24-18-8-6-16(20)7-9-18/h6-9,17H,3-5,10-15H2,1-2H3
InChIKeyIVUPUEXGATWSCJ-UHFFFAOYSA-N
XLogP4.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenoxy)ethyl 4-pentan-3-ylpiperazine-1-carboxylate
CID 58847382
ethyl 4-[2-(4-chlorophenoxy)ethylcarbamoyl]piperazine-1-carboxylate
CID 112970922
butyl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 108561476
ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399
butyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
CID 108569114
butyl aziridine-1-carboxylate
CID 12641
(2S)-2-(4-chlorophenyl)-2-[4-[4-(4-methoxyphenoxy)butanoyl]piperazin-1-yl]acetamide
CID 26002524
ethyl 4-(1-aminopentan-3-yl)piperazine-1-carboxylate
CID 43252483
3-(4-cyanophenoxy)propyl piperidine-1-carboxylate
CID 172799104
butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 108568498
3-(4-chlorophenoxy)-3-(4-pentan-3-ylpiperazin-1-yl)propanal
CID 87688041
3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one
CID 120502550

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)propyl 4-pentan-3-ylpiperazine-1-carboxylate?
The IUPAC name of 3-(4-chlorophenoxy)propyl 4-pentan-3-ylpiperazine-1-carboxylate (CID 58847384) is 3-(4-chlorophenoxy)propyl 4-pentan-3-ylpiperazine-1-carboxylate.
What is the SMILES notation for 3-(4-chlorophenoxy)propyl 4-pentan-3-ylpiperazine-1-carboxylate?
The canonical SMILES for 3-(4-chlorophenoxy)propyl 4-pentan-3-ylpiperazine-1-carboxylate is CCC(CC)N1CCN(C(=O)OCCCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-(4-chlorophenoxy)propyl 4-pentan-3-ylpiperazine-1-carboxylate?
The InChIKey is IVUPUEXGATWSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O3/c1-3-17(4-2)21-10-12-22(13-11-21)19(23)25-15-5-14-24-18-8-6-16(20)7-9-18/h6-9,17H,3-5,10-15H2,1-2H3.
What are the key properties of 3-(4-chlorophenoxy)propyl 4-pentan-3-ylpiperazine-1-carboxylate?
3-(4-chlorophenoxy)propyl 4-pentan-3-ylpiperazine-1-carboxylate has a molecular weight of 368.91 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)propyl 4-pentan-3-ylpiperazine-1-carboxylate is sourced from PubChem (CID 58847384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).