3-methylbutan-2-one;3-methyl-N-(2-piperazin-1-ylethyl)butan-2-imine;2-piperazin-1-ylethanamine

C22H48N6O — CID 159635627

IUPAC3-methylbutan-2-one;3-methyl-N-(2-piperazin-1-ylethyl)butan-2-imine;2-piperazin-1-ylethanamine
SMILESC/C(=N\CCN1CCNCC1)C(C)C.CC(=O)C(C)C.NCCN1CCNCC1
InChIInChI=1S/C11H23N3.C6H15N3.C5H10O/c1-10(2)11(3)13-6-9-14-7-4-12-5-8-14;7-1-4-9-5-2-8-3-6-9;1-4(2)5(3)6/h10,12H,4-9H2,1-3H3;8H,1-7H2;4H,1-3H3/b13-11+;;
InChIKeyMPRYPEQBCVAFKF-UAIOKUCGSA-N
MW412.67 g/mol
LogP1.09
Rot. Bonds7

About 3-methylbutan-2-one;3-methyl-N-(2-piperazin-1-ylethyl)butan-2-imine;2-piperazin-1-ylethanamine

3-methylbutan-2-one;3-methyl-N-(2-piperazin-1-ylethyl)butan-2-imine;2-piperazin-1-ylethanamine (PubChem CID 159635627) has the molecular formula C22H48N6O and a molecular weight of 412.67 g/mol. Its IUPAC name is 3-methylbutan-2-one;3-methyl-N-(2-piperazin-1-ylethyl)butan-2-imine;2-piperazin-1-ylethanamine.

Molecular Properties

Compound Name3-methylbutan-2-one;3-methyl-N-(2-piperazin-1-ylethyl)butan-2-imine;2-piperazin-1-ylethanamine
PubChem CID159635627
Molecular FormulaC22H48N6O
Molecular Weight412.67 g/mol
Exact Mass412.39
IUPAC Name3-methylbutan-2-one;3-methyl-N-(2-piperazin-1-ylethyl)butan-2-imine;2-piperazin-1-ylethanamine
SMILESC/C(=N\CCN1CCNCC1)C(C)C.CC(=O)C(C)C.NCCN1CCNCC1
InChIInChI=1S/C11H23N3.C6H15N3.C5H10O/c1-10(2)11(3)13-6-9-14-7-4-12-5-8-14;7-1-4-9-5-2-8-3-6-9;1-4(2)5(3)6/h10,12H,4-9H2,1-3H3;8H,1-7H2;4H,1-3H3/b13-11+;;
InChIKeyMPRYPEQBCVAFKF-UAIOKUCGSA-N
XLogP1.09
TPSA85.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-one;3-methyl-N-(2-piperazin-1-ylethyl)butan-2-imine;2-piperazin-1-ylethanamine?
The IUPAC name of 3-methylbutan-2-one;3-methyl-N-(2-piperazin-1-ylethyl)butan-2-imine;2-piperazin-1-ylethanamine (CID 159635627) is 3-methylbutan-2-one;3-methyl-N-(2-piperazin-1-ylethyl)butan-2-imine;2-piperazin-1-ylethanamine.
What is the SMILES notation for 3-methylbutan-2-one;3-methyl-N-(2-piperazin-1-ylethyl)butan-2-imine;2-piperazin-1-ylethanamine?
The canonical SMILES for 3-methylbutan-2-one;3-methyl-N-(2-piperazin-1-ylethyl)butan-2-imine;2-piperazin-1-ylethanamine is C/C(=N\CCN1CCNCC1)C(C)C.CC(=O)C(C)C.NCCN1CCNCC1.
What is the InChIKey of 3-methylbutan-2-one;3-methyl-N-(2-piperazin-1-ylethyl)butan-2-imine;2-piperazin-1-ylethanamine?
The InChIKey is MPRYPEQBCVAFKF-UAIOKUCGSA-N. The full InChI is InChI=1S/C11H23N3.C6H15N3.C5H10O/c1-10(2)11(3)13-6-9-14-7-4-12-5-8-14;7-1-4-9-5-2-8-3-6-9;1-4(2)5(3)6/h10,12H,4-9H2,1-3H3;8H,1-7H2;4H,1-3H3/b13-11+;;.
What are the key properties of 3-methylbutan-2-one;3-methyl-N-(2-piperazin-1-ylethyl)butan-2-imine;2-piperazin-1-ylethanamine?
3-methylbutan-2-one;3-methyl-N-(2-piperazin-1-ylethyl)butan-2-imine;2-piperazin-1-ylethanamine has a molecular weight of 412.67 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-one;3-methyl-N-(2-piperazin-1-ylethyl)butan-2-imine;2-piperazin-1-ylethanamine is sourced from PubChem (CID 159635627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).