1-butan-2-yl-4-[[1-[[1-(2-methylbutyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine

C22H43N3 — CID 174276612

IUPAC1-butan-2-yl-4-[[1-[[1-(2-methylbutyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine
SMILESCCC(C)CC1(CN2CCC(CN3CCN(C(C)CC)CC3)C2)CC1
InChIInChI=1S/C22H43N3/c1-5-19(3)15-22(8-9-22)18-24-10-7-21(17-24)16-23-11-13-25(14-12-23)20(4)6-2/h19-21H,5-18H2,1-4H3
InChIKeyWQQOTJKJAWWTLR-UHFFFAOYSA-N
MW349.61 g/mol
LogP3.94
Rot. Bonds9

About 1-butan-2-yl-4-[[1-[[1-(2-methylbutyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine

1-butan-2-yl-4-[[1-[[1-(2-methylbutyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine (PubChem CID 174276612) has the molecular formula C22H43N3 and a molecular weight of 349.61 g/mol. Its IUPAC name is 1-butan-2-yl-4-[[1-[[1-(2-methylbutyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-butan-2-yl-4-[[1-[[1-(2-methylbutyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine
PubChem CID174276612
Molecular FormulaC22H43N3
Molecular Weight349.61 g/mol
Exact Mass349.35
IUPAC Name1-butan-2-yl-4-[[1-[[1-(2-methylbutyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine
SMILESCCC(C)CC1(CN2CCC(CN3CCN(C(C)CC)CC3)C2)CC1
InChIInChI=1S/C22H43N3/c1-5-19(3)15-22(8-9-22)18-24-10-7-21(17-24)16-23-11-13-25(14-12-23)20(4)6-2/h19-21H,5-18H2,1-4H3
InChIKeyWQQOTJKJAWWTLR-UHFFFAOYSA-N
XLogP3.94
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.61
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[[1-[[1-(2-methylbutyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine?
The IUPAC name of 1-butan-2-yl-4-[[1-[[1-(2-methylbutyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine (CID 174276612) is 1-butan-2-yl-4-[[1-[[1-(2-methylbutyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine.
What is the SMILES notation for 1-butan-2-yl-4-[[1-[[1-(2-methylbutyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine?
The canonical SMILES for 1-butan-2-yl-4-[[1-[[1-(2-methylbutyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine is CCC(C)CC1(CN2CCC(CN3CCN(C(C)CC)CC3)C2)CC1.
What is the InChIKey of 1-butan-2-yl-4-[[1-[[1-(2-methylbutyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine?
The InChIKey is WQQOTJKJAWWTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3/c1-5-19(3)15-22(8-9-22)18-24-10-7-21(17-24)16-23-11-13-25(14-12-23)20(4)6-2/h19-21H,5-18H2,1-4H3.
What are the key properties of 1-butan-2-yl-4-[[1-[[1-(2-methylbutyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine?
1-butan-2-yl-4-[[1-[[1-(2-methylbutyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine has a molecular weight of 349.61 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[[1-[[1-(2-methylbutyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine is sourced from PubChem (CID 174276612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).