propyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride

C20H34ClN3O2S — CID 117067112

IUPACpropyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
SMILESCCCOC(=O)NCCCN1CCN(c2ccccc2SCCC)CC1.Cl
InChIInChI=1S/C20H33N3O2S.ClH/c1-3-16-25-20(24)21-10-7-11-22-12-14-23(15-13-22)18-8-5-6-9-19(18)26-17-4-2;/h5-6,8-9H,3-4,7,10-17H2,1-2H3,(H,21,24);1H
InChIKeyYAZRXWTZTXLGSL-UHFFFAOYSA-N
MW416.03 g/mol
LogP4.26
Rot. Bonds10

About propyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride

propyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride (PubChem CID 117067112) has the molecular formula C20H34ClN3O2S and a molecular weight of 416.03 g/mol. Its IUPAC name is propyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride.

Molecular Properties

Compound Namepropyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
PubChem CID117067112
Molecular FormulaC20H34ClN3O2S
Molecular Weight416.03 g/mol
Exact Mass415.21
IUPAC Namepropyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
SMILESCCCOC(=O)NCCCN1CCN(c2ccccc2SCCC)CC1.Cl
InChIInChI=1S/C20H33N3O2S.ClH/c1-3-16-25-20(24)21-10-7-11-22-12-14-23(15-13-22)18-8-5-6-9-19(18)26-17-4-2;/h5-6,8-9H,3-4,7,10-17H2,1-2H3,(H,21,24);1H
InChIKeyYAZRXWTZTXLGSL-UHFFFAOYSA-N
XLogP4.26
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.03
LogP ≤ 54.26
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

4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate
CID 97355621
3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate
CID 97355608
ethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
CID 117067142
methyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate
CID 97355649
3-[6-[4-(2-propylsulfanylphenyl)piperazin-1-yl]hexyl]imidazolidine-2,4-dione
CID 97356524
6-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]hexan-1-ol
CID 97355562
propyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate
CID 10616008
6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 67922879
2-chloroethyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamate
CID 18430905
2-amino-N-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]acetamide
CID 119902706
(4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
CID 90467592
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-propan-2-yloxamide
CID 42390042

Frequently Asked Questions

What is the IUPAC name of propyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride?
The IUPAC name of propyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride (CID 117067112) is propyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride.
What is the SMILES notation for propyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride?
The canonical SMILES for propyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride is CCCOC(=O)NCCCN1CCN(c2ccccc2SCCC)CC1.Cl.
What is the InChIKey of propyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride?
The InChIKey is YAZRXWTZTXLGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S.ClH/c1-3-16-25-20(24)21-10-7-11-22-12-14-23(15-13-22)18-8-5-6-9-19(18)26-17-4-2;/h5-6,8-9H,3-4,7,10-17H2,1-2H3,(H,21,24);1H.
What are the key properties of propyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride?
propyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride has a molecular weight of 416.03 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride is sourced from PubChem (CID 117067112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).