3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate

C17H32N4O3 — CID 58135882

IUPAC3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate
SMILESCN(C)CCCOC(=O)C(=O)N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C17H32N4O3/c1-18(2)7-4-14-24-17(23)16(22)21-12-10-20(11-13-21)15-5-8-19(3)9-6-15/h15H,4-14H2,1-3H3
InChIKeyWXNMSGGLOVAKPF-UHFFFAOYSA-N
MW340.47 g/mol
LogP-0.28
Rot. Bonds5

About 3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate

3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate (PubChem CID 58135882) has the molecular formula C17H32N4O3 and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate
PubChem CID58135882
Molecular FormulaC17H32N4O3
Molecular Weight340.47 g/mol
Exact Mass340.25
IUPAC Name3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate
SMILESCN(C)CCCOC(=O)C(=O)N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C17H32N4O3/c1-18(2)7-4-14-24-17(23)16(22)21-12-10-20(11-13-21)15-5-8-19(3)9-6-15/h15H,4-14H2,1-3H3
InChIKeyWXNMSGGLOVAKPF-UHFFFAOYSA-N
XLogP-0.28
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate?
The IUPAC name of 3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate (CID 58135882) is 3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for 3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate?
The canonical SMILES for 3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate is CN(C)CCCOC(=O)C(=O)N1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of 3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate?
The InChIKey is WXNMSGGLOVAKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3/c1-18(2)7-4-14-24-17(23)16(22)21-12-10-20(11-13-21)15-5-8-19(3)9-6-15/h15H,4-14H2,1-3H3.
What are the key properties of 3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate?
3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate has a molecular weight of 340.47 g/mol, XLogP of -0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 58135882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).