1-tert-butyl-4-methylpiperazine;1-methyl-4-(2-methylpropyl)piperazine;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;1-propan-2-ylpyrrole

C38H76N8O — CID 157187205

IUPAC1-tert-butyl-4-methylpiperazine;1-methyl-4-(2-methylpropyl)piperazine;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;1-propan-2-ylpyrrole
SMILESCC(C)CN1CCN(C)CC1.CC(C)N1CCOCC1.CC(C)n1cccc1.CC(C)n1ccnc1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/2C9H20N2.C7H15NO.C7H11N.C6H10N2/c1-9(2,3)11-7-5-10(4)6-8-11;1-9(2)8-11-6-4-10(3)5-7-11;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2)8-4-3-7-5-8/h5-8H2,1-4H3;9H,4-8H2,1-3H3;7H,3-6H2,1-2H3;3-7H,1-2H3;3-6H,1-2H3
InChIKeyAPGLDQLLZFQPAS-UHFFFAOYSA-N
MW661.08 g/mol
LogP6.18
Rot. Bonds5

About 1-tert-butyl-4-methylpiperazine;1-methyl-4-(2-methylpropyl)piperazine;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;1-propan-2-ylpyrrole

1-tert-butyl-4-methylpiperazine;1-methyl-4-(2-methylpropyl)piperazine;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;1-propan-2-ylpyrrole (PubChem CID 157187205) has the molecular formula C38H76N8O and a molecular weight of 661.08 g/mol. Its IUPAC name is 1-tert-butyl-4-methylpiperazine;1-methyl-4-(2-methylpropyl)piperazine;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;1-propan-2-ylpyrrole.

Molecular Properties

Compound Name1-tert-butyl-4-methylpiperazine;1-methyl-4-(2-methylpropyl)piperazine;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;1-propan-2-ylpyrrole
PubChem CID157187205
Molecular FormulaC38H76N8O
Molecular Weight661.08 g/mol
Exact Mass660.61
IUPAC Name1-tert-butyl-4-methylpiperazine;1-methyl-4-(2-methylpropyl)piperazine;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;1-propan-2-ylpyrrole
SMILESCC(C)CN1CCN(C)CC1.CC(C)N1CCOCC1.CC(C)n1cccc1.CC(C)n1ccnc1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/2C9H20N2.C7H15NO.C7H11N.C6H10N2/c1-9(2,3)11-7-5-10(4)6-8-11;1-9(2)8-11-6-4-10(3)5-7-11;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2)8-4-3-7-5-8/h5-8H2,1-4H3;9H,4-8H2,1-3H3;7H,3-6H2,1-2H3;3-7H,1-2H3;3-6H,1-2H3
InChIKeyAPGLDQLLZFQPAS-UHFFFAOYSA-N
XLogP6.18
TPSA48.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.08
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylpiperazine;1-methyl-4-(2-methylpropyl)piperazine;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;1-propan-2-ylpyrrole?
The IUPAC name of 1-tert-butyl-4-methylpiperazine;1-methyl-4-(2-methylpropyl)piperazine;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;1-propan-2-ylpyrrole (CID 157187205) is 1-tert-butyl-4-methylpiperazine;1-methyl-4-(2-methylpropyl)piperazine;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;1-propan-2-ylpyrrole.
What is the SMILES notation for 1-tert-butyl-4-methylpiperazine;1-methyl-4-(2-methylpropyl)piperazine;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;1-propan-2-ylpyrrole?
The canonical SMILES for 1-tert-butyl-4-methylpiperazine;1-methyl-4-(2-methylpropyl)piperazine;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;1-propan-2-ylpyrrole is CC(C)CN1CCN(C)CC1.CC(C)N1CCOCC1.CC(C)n1cccc1.CC(C)n1ccnc1.CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-methylpiperazine;1-methyl-4-(2-methylpropyl)piperazine;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;1-propan-2-ylpyrrole?
The InChIKey is APGLDQLLZFQPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H20N2.C7H15NO.C7H11N.C6H10N2/c1-9(2,3)11-7-5-10(4)6-8-11;1-9(2)8-11-6-4-10(3)5-7-11;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2)8-4-3-7-5-8/h5-8H2,1-4H3;9H,4-8H2,1-3H3;7H,3-6H2,1-2H3;3-7H,1-2H3;3-6H,1-2H3.
What are the key properties of 1-tert-butyl-4-methylpiperazine;1-methyl-4-(2-methylpropyl)piperazine;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;1-propan-2-ylpyrrole?
1-tert-butyl-4-methylpiperazine;1-methyl-4-(2-methylpropyl)piperazine;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;1-propan-2-ylpyrrole has a molecular weight of 661.08 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylpiperazine;1-methyl-4-(2-methylpropyl)piperazine;1-propan-2-ylimidazole;4-propan-2-ylmorpholine;1-propan-2-ylpyrrole is sourced from PubChem (CID 157187205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).