1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]piperazine;N-[(4-tert-butylpiperazin-1-yl)methyl]-N,4,4-trimethylpent-2-yn-1-amine

C35H71N7 — CID 161481124

IUPAC1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]piperazine;N-[(4-tert-butylpiperazin-1-yl)methyl]-N,4,4-trimethylpent-2-yn-1-amine
SMILESCC(C)(C)N1CCN(CCN2CCN(C(C)(C)C)CC2)CC1.CN(CC#CC(C)(C)C)CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C18H38N4.C17H33N3/c1-17(2,3)21-13-9-19(10-14-21)7-8-20-11-15-22(16-12-20)18(4,5)6;1-16(2,3)9-8-10-18(7)15-19-11-13-20(14-12-19)17(4,5)6/h7-16H2,1-6H3;10-15H2,1-7H3
InChIKeyWEJCCKMEDRCKJG-UHFFFAOYSA-N
MW590.00 g/mol
LogP4.16
Rot. Bonds6

About 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]piperazine;N-[(4-tert-butylpiperazin-1-yl)methyl]-N,4,4-trimethylpent-2-yn-1-amine

1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]piperazine;N-[(4-tert-butylpiperazin-1-yl)methyl]-N,4,4-trimethylpent-2-yn-1-amine (PubChem CID 161481124) has the molecular formula C35H71N7 and a molecular weight of 590.00 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]piperazine;N-[(4-tert-butylpiperazin-1-yl)methyl]-N,4,4-trimethylpent-2-yn-1-amine.

Molecular Properties

Compound Name1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]piperazine;N-[(4-tert-butylpiperazin-1-yl)methyl]-N,4,4-trimethylpent-2-yn-1-amine
PubChem CID161481124
Molecular FormulaC35H71N7
Molecular Weight590.00 g/mol
Exact Mass589.58
IUPAC Name1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]piperazine;N-[(4-tert-butylpiperazin-1-yl)methyl]-N,4,4-trimethylpent-2-yn-1-amine
SMILESCC(C)(C)N1CCN(CCN2CCN(C(C)(C)C)CC2)CC1.CN(CC#CC(C)(C)C)CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C18H38N4.C17H33N3/c1-17(2,3)21-13-9-19(10-14-21)7-8-20-11-15-22(16-12-20)18(4,5)6;1-16(2,3)9-8-10-18(7)15-19-11-13-20(14-12-19)17(4,5)6/h7-16H2,1-6H3;10-15H2,1-7H3
InChIKeyWEJCCKMEDRCKJG-UHFFFAOYSA-N
XLogP4.16
TPSA22.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.00
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]piperazine;N-[(4-tert-butylpiperazin-1-yl)methyl]-N,4,4-trimethylpent-2-yn-1-amine with MolForge

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Related Compounds

1-Ethyl-4-[2-methyl-1-[4-[2-(4-propan-2-ylpiperazin-1-yl)propan-2-yl]piperazin-1-yl]propan-2-yl]piperazine
CID 155055089

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]piperazine;N-[(4-tert-butylpiperazin-1-yl)methyl]-N,4,4-trimethylpent-2-yn-1-amine?
The IUPAC name of 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]piperazine;N-[(4-tert-butylpiperazin-1-yl)methyl]-N,4,4-trimethylpent-2-yn-1-amine (CID 161481124) is 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]piperazine;N-[(4-tert-butylpiperazin-1-yl)methyl]-N,4,4-trimethylpent-2-yn-1-amine.
What is the SMILES notation for 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]piperazine;N-[(4-tert-butylpiperazin-1-yl)methyl]-N,4,4-trimethylpent-2-yn-1-amine?
The canonical SMILES for 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]piperazine;N-[(4-tert-butylpiperazin-1-yl)methyl]-N,4,4-trimethylpent-2-yn-1-amine is CC(C)(C)N1CCN(CCN2CCN(C(C)(C)C)CC2)CC1.CN(CC#CC(C)(C)C)CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]piperazine;N-[(4-tert-butylpiperazin-1-yl)methyl]-N,4,4-trimethylpent-2-yn-1-amine?
The InChIKey is WEJCCKMEDRCKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4.C17H33N3/c1-17(2,3)21-13-9-19(10-14-21)7-8-20-11-15-22(16-12-20)18(4,5)6;1-16(2,3)9-8-10-18(7)15-19-11-13-20(14-12-19)17(4,5)6/h7-16H2,1-6H3;10-15H2,1-7H3.
What are the key properties of 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]piperazine;N-[(4-tert-butylpiperazin-1-yl)methyl]-N,4,4-trimethylpent-2-yn-1-amine?
1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]piperazine;N-[(4-tert-butylpiperazin-1-yl)methyl]-N,4,4-trimethylpent-2-yn-1-amine has a molecular weight of 590.00 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]piperazine;N-[(4-tert-butylpiperazin-1-yl)methyl]-N,4,4-trimethylpent-2-yn-1-amine is sourced from PubChem (CID 161481124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).