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

C18H30N2O3 — CID 787037

IUPAC1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILESCC[C@H](C)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C18H30N2O3/c1-6-14(2)20-11-9-19(10-12-20)13-15-7-8-16(21-3)18(23-5)17(15)22-4/h7-8,14H,6,9-13H2,1-5H3/t14-/m0/s1
InChIKeyWXNVKENMABASOZ-AWEZNQCLSA-N
MW322.45 g/mol
LogP2.63
Rot. Bonds7

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

1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine (PubChem CID 787037) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
PubChem CID787037
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILESCC[C@H](C)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1
InChIInChI=1S/C18H30N2O3/c1-6-14(2)20-11-9-19(10-12-20)13-15-7-8-16(21-3)18(23-5)17(15)22-4/h7-8,14H,6,9-13H2,1-5H3/t14-/m0/s1
InChIKeyWXNVKENMABASOZ-AWEZNQCLSA-N
XLogP2.63
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-propyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 51073742
1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3049530
1-[(2S)-butan-2-yl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 764461
1-[(2,3,4-trimethoxyphenyl)methyl]azepane
CID 23736534
1-butan-2-yl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 3150606
methyl N-[(2R)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanoyl]carbamate
CID 9127899
4-[(2,3,4-trimethoxyphenyl)methyl]morpholine
CID 782614
1-[(2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126216
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 9127833
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 9127805
3-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196
(2S)-N-(methylcarbamoyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9127707

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine (CID 787037) is 1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine is CC[C@H](C)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The InChIKey is WXNVKENMABASOZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-6-14(2)20-11-9-19(10-12-20)13-15-7-8-16(21-3)18(23-5)17(15)22-4/h7-8,14H,6,9-13H2,1-5H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine has a molecular weight of 322.45 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 787037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).