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

C19H32ClN3O2S — CID 117067142

IUPACethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
SMILESCCOC(=O)NCCCN1CCN(c2ccccc2SC(C)C)CC1.Cl
InChIInChI=1S/C19H31N3O2S.ClH/c1-4-24-19(23)20-10-7-11-21-12-14-22(15-13-21)17-8-5-6-9-18(17)25-16(2)3;/h5-6,8-9,16H,4,7,10-15H2,1-3H3,(H,20,23);1H
InChIKeyLUNCAUHYTZTXGC-UHFFFAOYSA-N
MW402.00 g/mol
LogP3.87
Rot. Bonds8

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

ethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride (PubChem CID 117067142) has the molecular formula C19H32ClN3O2S and a molecular weight of 402.00 g/mol. Its IUPAC name is ethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride.

Molecular Properties

Compound Nameethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
PubChem CID117067142
Molecular FormulaC19H32ClN3O2S
Molecular Weight402.00 g/mol
Exact Mass401.19
IUPAC Nameethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
SMILESCCOC(=O)NCCCN1CCN(c2ccccc2SC(C)C)CC1.Cl
InChIInChI=1S/C19H31N3O2S.ClH/c1-4-24-19(23)20-10-7-11-21-12-14-22(15-13-21)17-8-5-6-9-18(17)25-16(2)3;/h5-6,8-9,16H,4,7,10-15H2,1-3H3,(H,20,23);1H
InChIKeyLUNCAUHYTZTXGC-UHFFFAOYSA-N
XLogP3.87
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.00
LogP ≤ 53.87
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

methyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate
CID 97355649
propyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
CID 117067112
4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate
CID 97355621
3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate
CID 97355608
N-(3-piperazin-1-ylpropyl)-2-propan-2-ylsulfanylbenzamide
CID 119393290
3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 120504407
ethyl N-[2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]carbamate;hydrochloride
CID 19808500
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-propan-2-yloxamide
CID 42390042
(4-benzylphenyl) N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
CID 90467592
2-amino-N-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]acetamide
CID 119902706
2-ethoxy-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzamide
CID 42224182
6-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]hexan-1-ol
CID 97355562

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride?
The IUPAC name of ethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride (CID 117067142) is ethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride.
What is the SMILES notation for ethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride?
The canonical SMILES for ethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride is CCOC(=O)NCCCN1CCN(c2ccccc2SC(C)C)CC1.Cl.
What is the InChIKey of ethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride?
The InChIKey is LUNCAUHYTZTXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S.ClH/c1-4-24-19(23)20-10-7-11-21-12-14-22(15-13-21)17-8-5-6-9-18(17)25-16(2)3;/h5-6,8-9,16H,4,7,10-15H2,1-3H3,(H,20,23);1H.
What are the key properties of ethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride?
ethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride has a molecular weight of 402.00 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride is sourced from PubChem (CID 117067142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).