1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine

C18H30N2O3 — CID 171273831

IUPAC1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine
SMILESCOc1ccc([C@H](CC(C)C)N2CCNCC2)c(OC)c1OC
InChIInChI=1S/C18H30N2O3/c1-13(2)12-15(20-10-8-19-9-11-20)14-6-7-16(21-3)18(23-5)17(14)22-4/h6-7,13,15,19H,8-12H2,1-5H3/t15-/m0/s1
InChIKeyZLGGIFLXGDFJTO-HNNXBMFYSA-N
MW322.45 g/mol
LogP2.70
Rot. Bonds7

About 1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine

1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine (PubChem CID 171273831) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine
PubChem CID171273831
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine
SMILESCOc1ccc([C@H](CC(C)C)N2CCNCC2)c(OC)c1OC
InChIInChI=1S/C18H30N2O3/c1-13(2)12-15(20-10-8-19-9-11-20)14-6-7-16(21-3)18(23-5)17(14)22-4/h6-7,13,15,19H,8-12H2,1-5H3/t15-/m0/s1
InChIKeyZLGGIFLXGDFJTO-HNNXBMFYSA-N
XLogP2.70
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-2-cyclopropyl-1-(2,3,4-trimethoxyphenyl)ethyl]piperazine
CID 171273829
1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine
CID 95493723
1-[(1S)-1-(2,5-dimethoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171274130
1-[(1R)-2-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine
CID 171304304
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170121
3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171274515
1-[(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
CID 171178940
1-[(1R)-1-(4-methoxynaphthalen-1-yl)-4-methylpentyl]piperazine;dihydrochloride
CID 171311328
1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
CID 171297006
1-[(1R)-1-(2,6-dimethoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287474
1-[(R)-cyclopropyl-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 171286441
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine
CID 171278085

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine?
The IUPAC name of 1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine (CID 171273831) is 1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine.
What is the SMILES notation for 1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine?
The canonical SMILES for 1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine is COc1ccc([C@H](CC(C)C)N2CCNCC2)c(OC)c1OC.
What is the InChIKey of 1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine?
The InChIKey is ZLGGIFLXGDFJTO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-13(2)12-15(20-10-8-19-9-11-20)14-6-7-16(21-3)18(23-5)17(14)22-4/h6-7,13,15,19H,8-12H2,1-5H3/t15-/m0/s1.
What are the key properties of 1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine?
1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine has a molecular weight of 322.45 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine is sourced from PubChem (CID 171273831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).