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

C14H29N3O — CID 55215249

IUPAC4-(propan-2-ylamino)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
SMILESCC(C)NCCCC(=O)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C14H29N3O/c1-12(2)15-8-6-7-13(18)17-10-9-16(5)14(3,4)11-17/h12,15H,6-11H2,1-5H3
InChIKeyMGFMYWZBAVQOKQ-UHFFFAOYSA-N
MW255.41 g/mol
LogP1.32
Rot. Bonds5

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

4-(propan-2-ylamino)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one (PubChem CID 55215249) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 4-(propan-2-ylamino)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(propan-2-ylamino)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
PubChem CID55215249
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name4-(propan-2-ylamino)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
SMILESCC(C)NCCCC(=O)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C14H29N3O/c1-12(2)15-8-6-7-13(18)17-10-9-16(5)14(3,4)11-17/h12,15H,6-11H2,1-5H3
InChIKeyMGFMYWZBAVQOKQ-UHFFFAOYSA-N
XLogP1.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 51.32
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

1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60850574
5-amino-1-(3,3,4-trimethylpiperazin-1-yl)hexan-1-one
CID 82851488
4-(propan-2-ylamino)-1-(2,2,6,6-tetramethylmorpholin-4-yl)butan-1-one
CID 102743692
1-(3,4-dimethylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 63633329
3-ethyl-1-[4-(propan-2-ylamino)butanoyl]pyrrolidine-3-carboxylic acid
CID 63145353
1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 64592806
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
3-ethyl-1-[4-(propan-2-ylamino)butanoyl]piperidine-3-carboxylic acid
CID 63134421
1-[4-(dimethylamino)piperidin-1-yl]-4-(propan-2-ylamino)butan-1-one
CID 60849367
1-(4,4-dimethylpiperidin-1-yl)-3-(propan-2-ylamino)propan-1-one
CID 62930053

Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylamino)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(propan-2-ylamino)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one (CID 55215249) is 4-(propan-2-ylamino)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(propan-2-ylamino)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(propan-2-ylamino)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one is CC(C)NCCCC(=O)N1CCN(C)C(C)(C)C1.
What is the InChIKey of 4-(propan-2-ylamino)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one?
The InChIKey is MGFMYWZBAVQOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-12(2)15-8-6-7-13(18)17-10-9-16(5)14(3,4)11-17/h12,15H,6-11H2,1-5H3.
What are the key properties of 4-(propan-2-ylamino)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one?
4-(propan-2-ylamino)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one has a molecular weight of 255.41 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylamino)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 55215249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).