4-methylpentan-2-one;4-methyl-N-(2-piperazin-1-ylethyl)pentan-2-imine;2-piperazin-1-ylethanamine

C24H52N6O — CID 162164325

IUPAC4-methylpentan-2-one;4-methyl-N-(2-piperazin-1-ylethyl)pentan-2-imine;2-piperazin-1-ylethanamine
SMILESC/C(CC(C)C)=N\CCN1CCNCC1.CC(=O)CC(C)C.NCCN1CCNCC1
InChIInChI=1S/C12H25N3.C6H15N3.C6H12O/c1-11(2)10-12(3)14-6-9-15-7-4-13-5-8-15;7-1-4-9-5-2-8-3-6-9;1-5(2)4-6(3)7/h11,13H,4-10H2,1-3H3;8H,1-7H2;5H,4H2,1-3H3/b14-12+;;
InChIKeyZMXPGCWPQNCOFU-QHXCTMFKSA-N
MW440.72 g/mol
LogP1.87
Rot. Bonds9

About 4-methylpentan-2-one;4-methyl-N-(2-piperazin-1-ylethyl)pentan-2-imine;2-piperazin-1-ylethanamine

4-methylpentan-2-one;4-methyl-N-(2-piperazin-1-ylethyl)pentan-2-imine;2-piperazin-1-ylethanamine (PubChem CID 162164325) has the molecular formula C24H52N6O and a molecular weight of 440.72 g/mol. Its IUPAC name is 4-methylpentan-2-one;4-methyl-N-(2-piperazin-1-ylethyl)pentan-2-imine;2-piperazin-1-ylethanamine.

Molecular Properties

Compound Name4-methylpentan-2-one;4-methyl-N-(2-piperazin-1-ylethyl)pentan-2-imine;2-piperazin-1-ylethanamine
PubChem CID162164325
Molecular FormulaC24H52N6O
Molecular Weight440.72 g/mol
Exact Mass440.42
IUPAC Name4-methylpentan-2-one;4-methyl-N-(2-piperazin-1-ylethyl)pentan-2-imine;2-piperazin-1-ylethanamine
SMILESC/C(CC(C)C)=N\CCN1CCNCC1.CC(=O)CC(C)C.NCCN1CCNCC1
InChIInChI=1S/C12H25N3.C6H15N3.C6H12O/c1-11(2)10-12(3)14-6-9-15-7-4-13-5-8-15;7-1-4-9-5-2-8-3-6-9;1-5(2)4-6(3)7/h11,13H,4-10H2,1-3H3;8H,1-7H2;5H,4H2,1-3H3/b14-12+;;
InChIKeyZMXPGCWPQNCOFU-QHXCTMFKSA-N
XLogP1.87
TPSA85.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.72
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-(2-aminoethyl)ethane-1,2-diamine;4-methylpentan-2-one;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine
CID 159469073
3-methylbutan-2-one;3-methyl-N-(2-piperazin-1-ylethyl)butan-2-imine;2-piperazin-1-ylethanamine
CID 159635627
N'-(2-aminoethyl)ethane-1,2-diamine;methane;4-methylpentan-2-one;N'-[2-(4-methylpentan-2-ylideneamino)ethyl]ethane-1,2-diamine;2-(4-methylpentan-2-ylideneamino)-N-[2-(4-methylpentan-2-ylideneamino)ethyl]ethanamine
CID 160727812

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-one;4-methyl-N-(2-piperazin-1-ylethyl)pentan-2-imine;2-piperazin-1-ylethanamine?
The IUPAC name of 4-methylpentan-2-one;4-methyl-N-(2-piperazin-1-ylethyl)pentan-2-imine;2-piperazin-1-ylethanamine (CID 162164325) is 4-methylpentan-2-one;4-methyl-N-(2-piperazin-1-ylethyl)pentan-2-imine;2-piperazin-1-ylethanamine.
What is the SMILES notation for 4-methylpentan-2-one;4-methyl-N-(2-piperazin-1-ylethyl)pentan-2-imine;2-piperazin-1-ylethanamine?
The canonical SMILES for 4-methylpentan-2-one;4-methyl-N-(2-piperazin-1-ylethyl)pentan-2-imine;2-piperazin-1-ylethanamine is C/C(CC(C)C)=N\CCN1CCNCC1.CC(=O)CC(C)C.NCCN1CCNCC1.
What is the InChIKey of 4-methylpentan-2-one;4-methyl-N-(2-piperazin-1-ylethyl)pentan-2-imine;2-piperazin-1-ylethanamine?
The InChIKey is ZMXPGCWPQNCOFU-QHXCTMFKSA-N. The full InChI is InChI=1S/C12H25N3.C6H15N3.C6H12O/c1-11(2)10-12(3)14-6-9-15-7-4-13-5-8-15;7-1-4-9-5-2-8-3-6-9;1-5(2)4-6(3)7/h11,13H,4-10H2,1-3H3;8H,1-7H2;5H,4H2,1-3H3/b14-12+;;.
What are the key properties of 4-methylpentan-2-one;4-methyl-N-(2-piperazin-1-ylethyl)pentan-2-imine;2-piperazin-1-ylethanamine?
4-methylpentan-2-one;4-methyl-N-(2-piperazin-1-ylethyl)pentan-2-imine;2-piperazin-1-ylethanamine has a molecular weight of 440.72 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-one;4-methyl-N-(2-piperazin-1-ylethyl)pentan-2-imine;2-piperazin-1-ylethanamine is sourced from PubChem (CID 162164325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).