1-[4-(3-hydroxypropyl)piperazin-1-yl]-4-(3-methylbutoxy)butan-1-one

C16H32N2O3 — CID 156819923

IUPAC1-[4-(3-hydroxypropyl)piperazin-1-yl]-4-(3-methylbutoxy)butan-1-one
SMILESCC(C)CCOCCCC(=O)N1CCN(CCCO)CC1
InChIInChI=1S/C16H32N2O3/c1-15(2)6-14-21-13-3-5-16(20)18-10-8-17(9-11-18)7-4-12-19/h15,19H,3-14H2,1-2H3
InChIKeyHFIMNLDFXGZXOX-UHFFFAOYSA-N
MW300.44 g/mol
LogP1.36
Rot. Bonds10

About 1-[4-(3-hydroxypropyl)piperazin-1-yl]-4-(3-methylbutoxy)butan-1-one

1-[4-(3-hydroxypropyl)piperazin-1-yl]-4-(3-methylbutoxy)butan-1-one (PubChem CID 156819923) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-[4-(3-hydroxypropyl)piperazin-1-yl]-4-(3-methylbutoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(3-hydroxypropyl)piperazin-1-yl]-4-(3-methylbutoxy)butan-1-one
PubChem CID156819923
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name1-[4-(3-hydroxypropyl)piperazin-1-yl]-4-(3-methylbutoxy)butan-1-one
SMILESCC(C)CCOCCCC(=O)N1CCN(CCCO)CC1
InChIInChI=1S/C16H32N2O3/c1-15(2)6-14-21-13-3-5-16(20)18-10-8-17(9-11-18)7-4-12-19/h15,19H,3-14H2,1-2H3
InChIKeyHFIMNLDFXGZXOX-UHFFFAOYSA-N
XLogP1.36
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxypropyl)piperazin-1-yl]-4-(3-methylbutoxy)butan-1-one?
The IUPAC name of 1-[4-(3-hydroxypropyl)piperazin-1-yl]-4-(3-methylbutoxy)butan-1-one (CID 156819923) is 1-[4-(3-hydroxypropyl)piperazin-1-yl]-4-(3-methylbutoxy)butan-1-one.
What is the SMILES notation for 1-[4-(3-hydroxypropyl)piperazin-1-yl]-4-(3-methylbutoxy)butan-1-one?
The canonical SMILES for 1-[4-(3-hydroxypropyl)piperazin-1-yl]-4-(3-methylbutoxy)butan-1-one is CC(C)CCOCCCC(=O)N1CCN(CCCO)CC1.
What is the InChIKey of 1-[4-(3-hydroxypropyl)piperazin-1-yl]-4-(3-methylbutoxy)butan-1-one?
The InChIKey is HFIMNLDFXGZXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-15(2)6-14-21-13-3-5-16(20)18-10-8-17(9-11-18)7-4-12-19/h15,19H,3-14H2,1-2H3.
What are the key properties of 1-[4-(3-hydroxypropyl)piperazin-1-yl]-4-(3-methylbutoxy)butan-1-one?
1-[4-(3-hydroxypropyl)piperazin-1-yl]-4-(3-methylbutoxy)butan-1-one has a molecular weight of 300.44 g/mol, XLogP of 1.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxypropyl)piperazin-1-yl]-4-(3-methylbutoxy)butan-1-one is sourced from PubChem (CID 156819923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).