2-(propylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone

C12H25N3O — CID 114536706

IUPAC2-(propylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
SMILESCCCNCC(=O)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C12H25N3O/c1-5-6-13-7-12(16)15-8-10(2)14(4)11(3)9-15/h10-11,13H,5-9H2,1-4H3
InChIKeyAHXPQSUUDFIXKG-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.54
Rot. Bonds4

About 2-(propylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone

2-(propylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone (PubChem CID 114536706) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(propylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(propylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
PubChem CID114536706
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name2-(propylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
SMILESCCCNCC(=O)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C12H25N3O/c1-5-6-13-7-12(16)15-8-10(2)14(4)11(3)9-15/h10-11,13H,5-9H2,1-4H3
InChIKeyAHXPQSUUDFIXKG-UHFFFAOYSA-N
XLogP0.54
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 114536651
1-(2,6-dimethylmorpholin-4-yl)-2-(propylamino)ethanone
CID 60687539
1-(3-hydroxypyrrolidin-1-yl)-2-(propylamino)ethanone
CID 62943798
4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536826
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(propylamino)ethanone
CID 107222864
1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-(propylamino)ethanone;hydrochloride
CID 142209070
2-[1-[2-(propylamino)acetyl]piperidin-4-yl]acetic acid
CID 79615592
1-[4-(2-hydroxyethoxy)piperidin-1-yl]-2-(propylamino)ethanone
CID 82695486
N-methyl-2-oxo-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethanesulfonamide
CID 136582285
1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(propylamino)ethanone
CID 81202861
[4-(propylamino)phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 114540449
3-(ethylamino)-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)propan-1-one
CID 114536739

Frequently Asked Questions

What is the IUPAC name of 2-(propylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(propylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone (CID 114536706) is 2-(propylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(propylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(propylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone is CCCNCC(=O)N1CC(C)N(C)C(C)C1.
What is the InChIKey of 2-(propylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone?
The InChIKey is AHXPQSUUDFIXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-5-6-13-7-12(16)15-8-10(2)14(4)11(3)9-15/h10-11,13H,5-9H2,1-4H3.
What are the key properties of 2-(propylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone?
2-(propylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone has a molecular weight of 227.35 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 114536706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).