2-amino-1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methylbutan-1-one

C18H33N3O2 — CID 4223466

IUPAC2-amino-1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(N)C(=O)N1CCN(C(=O)CCC2CCCC2)C(C)C1
InChIInChI=1S/C18H33N3O2/c1-13(2)17(19)18(23)20-10-11-21(14(3)12-20)16(22)9-8-15-6-4-5-7-15/h13-15,17H,4-12,19H2,1-3H3
InChIKeyGZBHQMWNQYQJHR-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.00
Rot. Bonds5

About 2-amino-1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methylbutan-1-one

2-amino-1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methylbutan-1-one (PubChem CID 4223466) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 2-amino-1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methylbutan-1-one
PubChem CID4223466
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name2-amino-1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(N)C(=O)N1CCN(C(=O)CCC2CCCC2)C(C)C1
InChIInChI=1S/C18H33N3O2/c1-13(2)17(19)18(23)20-10-11-21(14(3)12-20)16(22)9-8-15-6-4-5-7-15/h13-15,17H,4-12,19H2,1-3H3
InChIKeyGZBHQMWNQYQJHR-UHFFFAOYSA-N
XLogP2.00
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-amino-1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methylbutan-1-one (CID 4223466) is 2-amino-1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-amino-1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-amino-1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methylbutan-1-one is CC(C)C(N)C(=O)N1CCN(C(=O)CCC2CCCC2)C(C)C1.
What is the InChIKey of 2-amino-1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is GZBHQMWNQYQJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-13(2)17(19)18(23)20-10-11-21(14(3)12-20)16(22)9-8-15-6-4-5-7-15/h13-15,17H,4-12,19H2,1-3H3.
What are the key properties of 2-amino-1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methylbutan-1-one?
2-amino-1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 323.48 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 4223466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).