1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one

C12H25N3O — CID 60850574

IUPAC1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)N1CCN(C)CC1
InChIInChI=1S/C12H25N3O/c1-11(2)13-6-4-5-12(16)15-9-7-14(3)8-10-15/h11,13H,4-10H2,1-3H3
InChIKeyQKHUWBFIYCGZDF-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.54
Rot. Bonds5

About 1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one

1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one (PubChem CID 60850574) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one
PubChem CID60850574
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)N1CCN(C)CC1
InChIInChI=1S/C12H25N3O/c1-11(2)13-6-4-5-12(16)15-9-7-14(3)8-10-15/h11,13H,4-10H2,1-3H3
InChIKeyQKHUWBFIYCGZDF-UHFFFAOYSA-N
XLogP0.54
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

4-(propan-2-ylamino)-1-thiomorpholin-4-ylbutan-1-one
CID 60851819
1-morpholin-4-yl-4-(propan-2-ylamino)butan-1-one
CID 60649439
ethyl 4-[4-(propan-2-ylamino)butanoyl]piperazine-1-carboxylate
CID 61041311
4-(methylamino)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 60840946
4-(propan-2-ylamino)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
CID 55215249
1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 63633329
1-[4-(dimethylamino)piperidin-1-yl]-4-(propan-2-ylamino)butan-1-one
CID 60849367
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-(propan-2-ylamino)butanamide
CID 54860825
1-(4-tert-butylpiperidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 62086138
1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one
CID 146645130
N-[1-[4-(propan-2-ylamino)butanoyl]piperidin-4-yl]propanamide
CID 60947455
4-(propan-2-ylamino)-1-(2,2,6,6-tetramethylmorpholin-4-yl)butan-1-one
CID 102743692

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one (CID 60850574) is 1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one is CC(C)NCCCC(=O)N1CCN(C)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one?
The InChIKey is QKHUWBFIYCGZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-11(2)13-6-4-5-12(16)15-9-7-14(3)8-10-15/h11,13H,4-10H2,1-3H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one?
1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one has a molecular weight of 227.35 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 60850574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).