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

C18H30ClN3O2 — CID 120967858

IUPAC1-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
SMILESCOc1cc(C)c(CN2CCC(N3CCNCC3)C2)cc1OC.Cl
InChIInChI=1S/C18H29N3O2.ClH/c1-14-10-17(22-2)18(23-3)11-15(14)12-20-7-4-16(13-20)21-8-5-19-6-9-21;/h10-11,16,19H,4-9,12-13H2,1-3H3;1H
InChIKeyJLQRRCGBGIRLQD-UHFFFAOYSA-N
MW355.91 g/mol
LogP1.91
Rot. Bonds5

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

1-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride (PubChem CID 120967858) has the molecular formula C18H30ClN3O2 and a molecular weight of 355.91 g/mol. Its IUPAC name is 1-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
PubChem CID120967858
Molecular FormulaC18H30ClN3O2
Molecular Weight355.91 g/mol
Exact Mass355.20
IUPAC Name1-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
SMILESCOc1cc(C)c(CN2CCC(N3CCNCC3)C2)cc1OC.Cl
InChIInChI=1S/C18H29N3O2.ClH/c1-14-10-17(22-2)18(23-3)11-15(14)12-20-7-4-16(13-20)21-8-5-19-6-9-21;/h10-11,16,19H,4-9,12-13H2,1-3H3;1H
InChIKeyJLQRRCGBGIRLQD-UHFFFAOYSA-N
XLogP1.91
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.91
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120967616
1-[1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968440
4-bromo-2-methoxy-5-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride
CID 120967778
[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 62371929
(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine
CID 115302519
2-methoxy-3-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenol;hydrochloride
CID 120967910
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
1-[1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967766
1-[1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967904
1-[1-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120967797
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-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
The IUPAC name of 1-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride (CID 120967858) is 1-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride.
What is the SMILES notation for 1-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
The canonical SMILES for 1-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride is COc1cc(C)c(CN2CCC(N3CCNCC3)C2)cc1OC.Cl.
What is the InChIKey of 1-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
The InChIKey is JLQRRCGBGIRLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.ClH/c1-14-10-17(22-2)18(23-3)11-15(14)12-20-7-4-16(13-20)21-8-5-19-6-9-21;/h10-11,16,19H,4-9,12-13H2,1-3H3;1H.
What are the key properties of 1-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride?
1-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride has a molecular weight of 355.91 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride is sourced from PubChem (CID 120967858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).