1-(4-butan-2-ylpiperazin-1-yl)-3-(2-piperazin-1-ylethylamino)propan-1-one

C17H35N5O — CID 70834605

IUPAC1-(4-butan-2-ylpiperazin-1-yl)-3-(2-piperazin-1-ylethylamino)propan-1-one
SMILESCCC(C)N1CCN(C(=O)CCNCCN2CCNCC2)CC1
InChIInChI=1S/C17H35N5O/c1-3-16(2)21-12-14-22(15-13-21)17(23)4-5-18-6-9-20-10-7-19-8-11-20/h16,18-19H,3-15H2,1-2H3
InChIKeyCJJFHHKOZIGOFV-UHFFFAOYSA-N
MW325.50 g/mol
LogP-0.19
Rot. Bonds8

About 1-(4-butan-2-ylpiperazin-1-yl)-3-(2-piperazin-1-ylethylamino)propan-1-one

1-(4-butan-2-ylpiperazin-1-yl)-3-(2-piperazin-1-ylethylamino)propan-1-one (PubChem CID 70834605) has the molecular formula C17H35N5O and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-(4-butan-2-ylpiperazin-1-yl)-3-(2-piperazin-1-ylethylamino)propan-1-one.

Molecular Properties

Compound Name1-(4-butan-2-ylpiperazin-1-yl)-3-(2-piperazin-1-ylethylamino)propan-1-one
PubChem CID70834605
Molecular FormulaC17H35N5O
Molecular Weight325.50 g/mol
Exact Mass325.28
IUPAC Name1-(4-butan-2-ylpiperazin-1-yl)-3-(2-piperazin-1-ylethylamino)propan-1-one
SMILESCCC(C)N1CCN(C(=O)CCNCCN2CCNCC2)CC1
InChIInChI=1S/C17H35N5O/c1-3-16(2)21-12-14-22(15-13-21)17(23)4-5-18-6-9-20-10-7-19-8-11-20/h16,18-19H,3-15H2,1-2H3
InChIKeyCJJFHHKOZIGOFV-UHFFFAOYSA-N
XLogP-0.19
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-butan-2-ylpiperazin-1-yl)-3-(2-piperazin-1-ylethylamino)propan-1-one?
The IUPAC name of 1-(4-butan-2-ylpiperazin-1-yl)-3-(2-piperazin-1-ylethylamino)propan-1-one (CID 70834605) is 1-(4-butan-2-ylpiperazin-1-yl)-3-(2-piperazin-1-ylethylamino)propan-1-one.
What is the SMILES notation for 1-(4-butan-2-ylpiperazin-1-yl)-3-(2-piperazin-1-ylethylamino)propan-1-one?
The canonical SMILES for 1-(4-butan-2-ylpiperazin-1-yl)-3-(2-piperazin-1-ylethylamino)propan-1-one is CCC(C)N1CCN(C(=O)CCNCCN2CCNCC2)CC1.
What is the InChIKey of 1-(4-butan-2-ylpiperazin-1-yl)-3-(2-piperazin-1-ylethylamino)propan-1-one?
The InChIKey is CJJFHHKOZIGOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O/c1-3-16(2)21-12-14-22(15-13-21)17(23)4-5-18-6-9-20-10-7-19-8-11-20/h16,18-19H,3-15H2,1-2H3.
What are the key properties of 1-(4-butan-2-ylpiperazin-1-yl)-3-(2-piperazin-1-ylethylamino)propan-1-one?
1-(4-butan-2-ylpiperazin-1-yl)-3-(2-piperazin-1-ylethylamino)propan-1-one has a molecular weight of 325.50 g/mol, XLogP of -0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylpiperazin-1-yl)-3-(2-piperazin-1-ylethylamino)propan-1-one is sourced from PubChem (CID 70834605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).