1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine

C18H29N3O2S — CID 120967616

IUPAC1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine
SMILESCOc1cc(CN2CCC(N3CCNCC3)C2)c(SC)cc1OC
InChIInChI=1S/C18H29N3O2S/c1-22-16-10-14(18(24-3)11-17(16)23-2)12-20-7-4-15(13-20)21-8-5-19-6-9-21/h10-11,15,19H,4-9,12-13H2,1-3H3
InChIKeyIKFXQOVWNSCCCY-UHFFFAOYSA-N
MW351.52 g/mol
LogP1.91
Rot. Bonds6

About 1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine

1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine (PubChem CID 120967616) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine.

Molecular Properties

Compound Name1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine
PubChem CID120967616
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine
SMILESCOc1cc(CN2CCC(N3CCNCC3)C2)c(SC)cc1OC
InChIInChI=1S/C18H29N3O2S/c1-22-16-10-14(18(24-3)11-17(16)23-2)12-20-7-4-15(13-20)21-8-5-19-6-9-21/h10-11,15,19H,4-9,12-13H2,1-3H3
InChIKeyIKFXQOVWNSCCCY-UHFFFAOYSA-N
XLogP1.91
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967858
1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine
CID 117454038
4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride
CID 120967778
1-[1-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120967797
1-[1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967904
1-[1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968570
1-[1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120968478
2-methoxy-3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride
CID 120967910
1-[1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968440
1-[1-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120968049
1-[1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967766
1-[1-[[4-(4-methoxyphenoxy)phenyl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968141

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine?
The IUPAC name of 1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine (CID 120967616) is 1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine.
What is the SMILES notation for 1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine?
The canonical SMILES for 1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine is COc1cc(CN2CCC(N3CCNCC3)C2)c(SC)cc1OC.
What is the InChIKey of 1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine?
The InChIKey is IKFXQOVWNSCCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-22-16-10-14(18(24-3)11-17(16)23-2)12-20-7-4-15(13-20)21-8-5-19-6-9-21/h10-11,15,19H,4-9,12-13H2,1-3H3.
What are the key properties of 1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine?
1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine has a molecular weight of 351.52 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine is sourced from PubChem (CID 120967616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).