3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one

C11H19N3O2 — CID 106112176

IUPAC3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one
SMILESC#CCN1CCN(C(=O)C(CN)OC)CC1
InChIInChI=1S/C11H19N3O2/c1-3-4-13-5-7-14(8-6-13)11(15)10(9-12)16-2/h1,10H,4-9,12H2,2H3
InChIKeyIJOKGBIOHNGWNZ-UHFFFAOYSA-N
MW225.29 g/mol
LogP-1.26
Rot. Bonds4

About 3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one

3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one (PubChem CID 106112176) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one
PubChem CID106112176
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one
SMILESC#CCN1CCN(C(=O)C(CN)OC)CC1
InChIInChI=1S/C11H19N3O2/c1-3-4-13-5-7-14(8-6-13)11(15)10(9-12)16-2/h1,10H,4-9,12H2,2H3
InChIKeyIJOKGBIOHNGWNZ-UHFFFAOYSA-N
XLogP-1.26
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one (CID 106112176) is 3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one is C#CCN1CCN(C(=O)C(CN)OC)CC1.
What is the InChIKey of 3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one?
The InChIKey is IJOKGBIOHNGWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-3-4-13-5-7-14(8-6-13)11(15)10(9-12)16-2/h1,10H,4-9,12H2,2H3.
What are the key properties of 3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one?
3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one has a molecular weight of 225.29 g/mol, XLogP of -1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 106112176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).