1-(4-tert-butylpiperazin-1-yl)-5-chloropentan-1-one

C13H25ClN2O — CID 61430483

IUPAC1-(4-tert-butylpiperazin-1-yl)-5-chloropentan-1-one
SMILESCC(C)(C)N1CCN(C(=O)CCCCCl)CC1
InChIInChI=1S/C13H25ClN2O/c1-13(2,3)16-10-8-15(9-11-16)12(17)6-4-5-7-14/h4-11H2,1-3H3
InChIKeyDLCIWUKSZNUCBW-UHFFFAOYSA-N
MW260.81 g/mol
LogP2.34
Rot. Bonds4

About 1-(4-tert-butylpiperazin-1-yl)-5-chloropentan-1-one

1-(4-tert-butylpiperazin-1-yl)-5-chloropentan-1-one (PubChem CID 61430483) has the molecular formula C13H25ClN2O and a molecular weight of 260.81 g/mol. Its IUPAC name is 1-(4-tert-butylpiperazin-1-yl)-5-chloropentan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylpiperazin-1-yl)-5-chloropentan-1-one
PubChem CID61430483
Molecular FormulaC13H25ClN2O
Molecular Weight260.81 g/mol
Exact Mass260.17
IUPAC Name1-(4-tert-butylpiperazin-1-yl)-5-chloropentan-1-one
SMILESCC(C)(C)N1CCN(C(=O)CCCCCl)CC1
InChIInChI=1S/C13H25ClN2O/c1-13(2,3)16-10-8-15(9-11-16)12(17)6-4-5-7-14/h4-11H2,1-3H3
InChIKeyDLCIWUKSZNUCBW-UHFFFAOYSA-N
XLogP2.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.81
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylpiperazin-1-yl)-6,6-dimethylheptan-1-one
CID 126654356
1-(4-tert-butylpiperazin-1-yl)-4-hydroxybutan-1-one
CID 79191284
1-(4-tert-butylpiperazin-1-yl)pentane-1,4-dione
CID 65416769
1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one
CID 55004274
5-chloro-1-[4-(2-hydroxyethyl)piperazin-1-yl]pentan-1-one
CID 43578875
3-(tert-butylamino)-1-(4-tert-butylpiperazin-1-yl)propan-1-one
CID 61430295
2-bromo-1-(4-tert-butylpiperazin-1-yl)ethanone
CID 63680684
4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
CID 63308674
5-chloro-1-(4-methylazepan-1-yl)pentan-1-one
CID 63623010
1-(4-tert-butylpiperazin-1-yl)ethanone
CID 20580594
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 60948570

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylpiperazin-1-yl)-5-chloropentan-1-one?
The IUPAC name of 1-(4-tert-butylpiperazin-1-yl)-5-chloropentan-1-one (CID 61430483) is 1-(4-tert-butylpiperazin-1-yl)-5-chloropentan-1-one.
What is the SMILES notation for 1-(4-tert-butylpiperazin-1-yl)-5-chloropentan-1-one?
The canonical SMILES for 1-(4-tert-butylpiperazin-1-yl)-5-chloropentan-1-one is CC(C)(C)N1CCN(C(=O)CCCCCl)CC1.
What is the InChIKey of 1-(4-tert-butylpiperazin-1-yl)-5-chloropentan-1-one?
The InChIKey is DLCIWUKSZNUCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClN2O/c1-13(2,3)16-10-8-15(9-11-16)12(17)6-4-5-7-14/h4-11H2,1-3H3.
What are the key properties of 1-(4-tert-butylpiperazin-1-yl)-5-chloropentan-1-one?
1-(4-tert-butylpiperazin-1-yl)-5-chloropentan-1-one has a molecular weight of 260.81 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylpiperazin-1-yl)-5-chloropentan-1-one is sourced from PubChem (CID 61430483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).