(2S)-1-(4-butylpiperazin-1-yl)-2-[ethyl(methyl)amino]butan-1-one

C15H31N3O — CID 164642539

IUPAC(2S)-1-(4-butylpiperazin-1-yl)-2-[ethyl(methyl)amino]butan-1-one
SMILESCCCCN1CCN(C(=O)[C@H](CC)N(C)CC)CC1
InChIInChI=1S/C15H31N3O/c1-5-8-9-17-10-12-18(13-11-17)15(19)14(6-2)16(4)7-3/h14H,5-13H2,1-4H3/t14-/m0/s1
InChIKeyNESNQMMAKWNUND-AWEZNQCLSA-N
MW269.43 g/mol
LogP1.66
Rot. Bonds7

About (2S)-1-(4-butylpiperazin-1-yl)-2-[ethyl(methyl)amino]butan-1-one

(2S)-1-(4-butylpiperazin-1-yl)-2-[ethyl(methyl)amino]butan-1-one (PubChem CID 164642539) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is (2S)-1-(4-butylpiperazin-1-yl)-2-[ethyl(methyl)amino]butan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-butylpiperazin-1-yl)-2-[ethyl(methyl)amino]butan-1-one
PubChem CID164642539
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC Name(2S)-1-(4-butylpiperazin-1-yl)-2-[ethyl(methyl)amino]butan-1-one
SMILESCCCCN1CCN(C(=O)[C@H](CC)N(C)CC)CC1
InChIInChI=1S/C15H31N3O/c1-5-8-9-17-10-12-18(13-11-17)15(19)14(6-2)16(4)7-3/h14H,5-13H2,1-4H3/t14-/m0/s1
InChIKeyNESNQMMAKWNUND-AWEZNQCLSA-N
XLogP1.66
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-butylpiperazin-1-yl)-2-[ethyl(methyl)amino]butan-1-one?
The IUPAC name of (2S)-1-(4-butylpiperazin-1-yl)-2-[ethyl(methyl)amino]butan-1-one (CID 164642539) is (2S)-1-(4-butylpiperazin-1-yl)-2-[ethyl(methyl)amino]butan-1-one.
What is the SMILES notation for (2S)-1-(4-butylpiperazin-1-yl)-2-[ethyl(methyl)amino]butan-1-one?
The canonical SMILES for (2S)-1-(4-butylpiperazin-1-yl)-2-[ethyl(methyl)amino]butan-1-one is CCCCN1CCN(C(=O)[C@H](CC)N(C)CC)CC1.
What is the InChIKey of (2S)-1-(4-butylpiperazin-1-yl)-2-[ethyl(methyl)amino]butan-1-one?
The InChIKey is NESNQMMAKWNUND-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H31N3O/c1-5-8-9-17-10-12-18(13-11-17)15(19)14(6-2)16(4)7-3/h14H,5-13H2,1-4H3/t14-/m0/s1.
What are the key properties of (2S)-1-(4-butylpiperazin-1-yl)-2-[ethyl(methyl)amino]butan-1-one?
(2S)-1-(4-butylpiperazin-1-yl)-2-[ethyl(methyl)amino]butan-1-one has a molecular weight of 269.43 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-butylpiperazin-1-yl)-2-[ethyl(methyl)amino]butan-1-one is sourced from PubChem (CID 164642539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).