1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one

C13H27N3O — CID 146645130

IUPAC1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(CCCNC(C)C)CC1
InChIInChI=1S/C13H27N3O/c1-4-13(17)16-10-8-15(9-11-16)7-5-6-14-12(2)3/h12,14H,4-11H2,1-3H3
InChIKeyCHTVQHGGNQKRNR-UHFFFAOYSA-N
MW241.38 g/mol
LogP0.93
Rot. Bonds6

About 1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one

1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one (PubChem CID 146645130) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one
PubChem CID146645130
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(CCCNC(C)C)CC1
InChIInChI=1S/C13H27N3O/c1-4-13(17)16-10-8-15(9-11-16)7-5-6-14-12(2)3/h12,14H,4-11H2,1-3H3
InChIKeyCHTVQHGGNQKRNR-UHFFFAOYSA-N
XLogP0.93
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

1-[4-[3-(4-propan-2-ylpiperidin-1-yl)propyl]piperazin-1-yl]propan-1-one
CID 169188679
1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60850574
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(propan-2-ylamino)ethanone
CID 60841644
1-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]propan-1-one
CID 110923851
5-(4-methylpiperazin-1-yl)-N-propan-2-ylpentan-1-amine
CID 62438503
ethane;1-(4-propylpiperazin-1-yl)propan-1-one
CID 171788369
ethane;molecular hydrogen;N-[6-(4-propanoylpiperazin-1-yl)hexyl]acetamide
CID 176554301
ethane;1-[4-(7-hydroxyheptyl)piperazin-1-yl]ethanone;7-piperidin-1-yl-N-propan-2-ylheptan-1-amine
CID 165134770
1-[1-[3-(propan-2-ylamino)propyl]piperidin-4-yl]ethanol
CID 106837078
3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-N-propan-2-ylpropan-1-amine
CID 55127990
2-methyl-N-[3-[4-(3-methylbutanoyl)piperazin-1-yl]propyl]propanamide
CID 129177596
N-[2-(4-methylpiperazin-1-yl)ethyl]-4-(propan-2-ylamino)butanamide
CID 54860825

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one (CID 146645130) is 1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(CCCNC(C)C)CC1.
What is the InChIKey of 1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one?
The InChIKey is CHTVQHGGNQKRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-4-13(17)16-10-8-15(9-11-16)7-5-6-14-12(2)3/h12,14H,4-11H2,1-3H3.
What are the key properties of 1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one?
1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one has a molecular weight of 241.38 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(propan-2-ylamino)propyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 146645130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).