1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine

C16H25ClN2O2S — CID 77082738

IUPAC1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine
SMILESCOc1cc(Cl)c(CN2CCN(CCSC)CC2)cc1OC
InChIInChI=1S/C16H25ClN2O2S/c1-20-15-10-13(14(17)11-16(15)21-2)12-19-6-4-18(5-7-19)8-9-22-3/h10-11H,4-9,12H2,1-3H3
InChIKeyDQTDOGDNZGHHRP-UHFFFAOYSA-N
MW344.91 g/mol
LogP2.84
Rot. Bonds7

About 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine

1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine (PubChem CID 77082738) has the molecular formula C16H25ClN2O2S and a molecular weight of 344.91 g/mol. Its IUPAC name is 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine.

Molecular Properties

Compound Name1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine
PubChem CID77082738
Molecular FormulaC16H25ClN2O2S
Molecular Weight344.91 g/mol
Exact Mass344.13
IUPAC Name1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine
SMILESCOc1cc(Cl)c(CN2CCN(CCSC)CC2)cc1OC
InChIInChI=1S/C16H25ClN2O2S/c1-20-15-10-13(14(17)11-16(15)21-2)12-19-6-4-18(5-7-19)8-9-22-3/h10-11H,4-9,12H2,1-3H3
InChIKeyDQTDOGDNZGHHRP-UHFFFAOYSA-N
XLogP2.84
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.91
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]piperazine-1-sulfonamide
CID 77089726
2-[4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 2845354
1-[(2-chloro-5-methoxy-4-methylphenyl)methyl]piperazine
CID 117390256
1-[[2-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]piperazine
CID 117495710
5-chloro-2-methoxy-4-(piperazin-1-ylmethyl)phenol
CID 117395379
[(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol
CID 99973684
methyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 126840899
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-ethylpiperazine
CID 782375
3-[4-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]piperazin-1-yl]-6-methylpyridazine
CID 50964261
1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine
CID 1375737
1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 122035789
1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine
CID 117454038

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine?
The IUPAC name of 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine (CID 77082738) is 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine.
What is the SMILES notation for 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine?
The canonical SMILES for 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine is COc1cc(Cl)c(CN2CCN(CCSC)CC2)cc1OC.
What is the InChIKey of 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine?
The InChIKey is DQTDOGDNZGHHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2S/c1-20-15-10-13(14(17)11-16(15)21-2)12-19-6-4-18(5-7-19)8-9-22-3/h10-11H,4-9,12H2,1-3H3.
What are the key properties of 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine?
1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine has a molecular weight of 344.91 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine is sourced from PubChem (CID 77082738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).