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

C21H41N3 — CID 174276613

IUPAC1-butan-2-yl-4-[[(3R)-1-[[1-(2-methylpropyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine
SMILESCCC(C)N1CCN(C[C@@H]2CCN(CC3(CC(C)C)CC3)C2)CC1
InChIInChI=1S/C21H41N3/c1-5-19(4)24-12-10-22(11-13-24)15-20-6-9-23(16-20)17-21(7-8-21)14-18(2)3/h18-20H,5-17H2,1-4H3/t19?,20-/m0/s1
InChIKeyANZBBEMVEPUQIM-ANYOKISRSA-N
MW335.58 g/mol
LogP3.55
Rot. Bonds8

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

1-butan-2-yl-4-[[(3R)-1-[[1-(2-methylpropyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine (PubChem CID 174276613) has the molecular formula C21H41N3 and a molecular weight of 335.58 g/mol. Its IUPAC name is 1-butan-2-yl-4-[[(3R)-1-[[1-(2-methylpropyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-butan-2-yl-4-[[(3R)-1-[[1-(2-methylpropyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine
PubChem CID174276613
Molecular FormulaC21H41N3
Molecular Weight335.58 g/mol
Exact Mass335.33
IUPAC Name1-butan-2-yl-4-[[(3R)-1-[[1-(2-methylpropyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine
SMILESCCC(C)N1CCN(C[C@@H]2CCN(CC3(CC(C)C)CC3)C2)CC1
InChIInChI=1S/C21H41N3/c1-5-19(4)24-12-10-22(11-13-24)15-20-6-9-23(16-20)17-21(7-8-21)14-18(2)3/h18-20H,5-17H2,1-4H3/t19?,20-/m0/s1
InChIKeyANZBBEMVEPUQIM-ANYOKISRSA-N
XLogP3.55
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 53.55
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-[[(3R)-1-[[1-(2-methylpropyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine?
The IUPAC name of 1-butan-2-yl-4-[[(3R)-1-[[1-(2-methylpropyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine (CID 174276613) is 1-butan-2-yl-4-[[(3R)-1-[[1-(2-methylpropyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine.
What is the SMILES notation for 1-butan-2-yl-4-[[(3R)-1-[[1-(2-methylpropyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine?
The canonical SMILES for 1-butan-2-yl-4-[[(3R)-1-[[1-(2-methylpropyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine is CCC(C)N1CCN(C[C@@H]2CCN(CC3(CC(C)C)CC3)C2)CC1.
What is the InChIKey of 1-butan-2-yl-4-[[(3R)-1-[[1-(2-methylpropyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine?
The InChIKey is ANZBBEMVEPUQIM-ANYOKISRSA-N. The full InChI is InChI=1S/C21H41N3/c1-5-19(4)24-12-10-22(11-13-24)15-20-6-9-23(16-20)17-21(7-8-21)14-18(2)3/h18-20H,5-17H2,1-4H3/t19?,20-/m0/s1.
What are the key properties of 1-butan-2-yl-4-[[(3R)-1-[[1-(2-methylpropyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine?
1-butan-2-yl-4-[[(3R)-1-[[1-(2-methylpropyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine has a molecular weight of 335.58 g/mol, XLogP of 3.55, 8 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-[[(3R)-1-[[1-(2-methylpropyl)cyclopropyl]methyl]pyrrolidin-3-yl]methyl]piperazine is sourced from PubChem (CID 174276613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).