4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate

C20H33N3O2S — CID 97355621

IUPAC4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate
SMILESCCCSc1ccccc1N1CCN(CCCCOC(=O)NCC)CC1
InChIInChI=1S/C20H33N3O2S/c1-3-17-26-19-10-6-5-9-18(19)23-14-12-22(13-15-23)11-7-8-16-25-20(24)21-4-2/h5-6,9-10H,3-4,7-8,11-17H2,1-2H3,(H,21,24)
InChIKeyRQIJGURZHRFKGF-UHFFFAOYSA-N
MW379.57 g/mol
LogP3.84
Rot. Bonds10

About 4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate

4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate (PubChem CID 97355621) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is 4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate.

Molecular Properties

Compound Name4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate
PubChem CID97355621
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC Name4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate
SMILESCCCSc1ccccc1N1CCN(CCCCOC(=O)NCC)CC1
InChIInChI=1S/C20H33N3O2S/c1-3-17-26-19-10-6-5-9-18(19)23-14-12-22(13-15-23)11-7-8-16-25-20(24)21-4-2/h5-6,9-10H,3-4,7-8,11-17H2,1-2H3,(H,21,24)
InChIKeyRQIJGURZHRFKGF-UHFFFAOYSA-N
XLogP3.84
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate
CID 97355608
propyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
CID 117067112
3-[6-[4-(2-propylsulfanylphenyl)piperazin-1-yl]hexyl]imidazolidine-2,4-dione
CID 97356524
ethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
CID 117067142
6-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]hexan-1-ol
CID 97355562
methyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate
CID 97355649
2-(aziridin-1-yl)ethyl N-ethylcarbamate
CID 20801404
6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 67922879
2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde
CID 126748195
propyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate
CID 10616008
pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 2057392
4-(ethylcarbamoyloxy)butyl N-ethylcarbamate;methane
CID 158264947

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate?
The IUPAC name of 4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate (CID 97355621) is 4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate.
What is the SMILES notation for 4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate?
The canonical SMILES for 4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate is CCCSc1ccccc1N1CCN(CCCCOC(=O)NCC)CC1.
What is the InChIKey of 4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate?
The InChIKey is RQIJGURZHRFKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S/c1-3-17-26-19-10-6-5-9-18(19)23-14-12-22(13-15-23)11-7-8-16-25-20(24)21-4-2/h5-6,9-10H,3-4,7-8,11-17H2,1-2H3,(H,21,24).
What are the key properties of 4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate?
4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate has a molecular weight of 379.57 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate is sourced from PubChem (CID 97355621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).