1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one

C13H27N3O — CID 63633329

IUPAC1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)N1CCN(C)C(C)C1
InChIInChI=1S/C13H27N3O/c1-11(2)14-7-5-6-13(17)16-9-8-15(4)12(3)10-16/h11-12,14H,5-10H2,1-4H3
InChIKeyVBLWSHVFYOLPCW-UHFFFAOYSA-N
MW241.38 g/mol
LogP0.93
Rot. Bonds5

About 1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one

1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one (PubChem CID 63633329) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one
PubChem CID63633329
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)N1CCN(C)C(C)C1
InChIInChI=1S/C13H27N3O/c1-11(2)14-7-5-6-13(17)16-9-8-15(4)12(3)10-16/h11-12,14H,5-10H2,1-4H3
InChIKeyVBLWSHVFYOLPCW-UHFFFAOYSA-N
XLogP0.93
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.93
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

(3R)-1-[4-(propan-2-ylamino)butanoyl]piperidine-3-carboxylic acid
CID 81119937
1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60850574
1-(3-tert-butylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 113417353
methyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate
CID 110707573
4-(propan-2-ylamino)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
CID 55215249
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
1-[4-(dimethylamino)piperidin-1-yl]-4-(propan-2-ylamino)butan-1-one
CID 60849367
2-(tert-butylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 79256799
1-(4-tert-butylpiperidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 62086138
4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536826

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one?
The IUPAC name of 1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one (CID 63633329) is 1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for 1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one?
The canonical SMILES for 1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one is CC(C)NCCCC(=O)N1CCN(C)C(C)C1.
What is the InChIKey of 1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one?
The InChIKey is VBLWSHVFYOLPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-11(2)14-7-5-6-13(17)16-9-8-15(4)12(3)10-16/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one?
1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one has a molecular weight of 241.38 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 63633329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).