[4-formamido-3,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohexan-2-yl] 2-methylpropanoate

C18H33N3O4 — CID 123741657

IUPAC[4-formamido-3,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohexan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)C(C)C(NC=O)C(C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C18H33N3O4/c1-12(2)18(24)25-15(5)13(3)16(19-11-22)14(4)17(23)21-9-7-20(6)8-10-21/h11-16H,7-10H2,1-6H3,(H,19,22)
InChIKeyZSOUGIPMBDIJFT-UHFFFAOYSA-N
MW355.48 g/mol
LogP0.73
Rot. Bonds8

About [4-formamido-3,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohexan-2-yl] 2-methylpropanoate

[4-formamido-3,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohexan-2-yl] 2-methylpropanoate (PubChem CID 123741657) has the molecular formula C18H33N3O4 and a molecular weight of 355.48 g/mol. Its IUPAC name is [4-formamido-3,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohexan-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-formamido-3,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohexan-2-yl] 2-methylpropanoate
PubChem CID123741657
Molecular FormulaC18H33N3O4
Molecular Weight355.48 g/mol
Exact Mass355.25
IUPAC Name[4-formamido-3,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohexan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)C(C)C(NC=O)C(C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C18H33N3O4/c1-12(2)18(24)25-15(5)13(3)16(19-11-22)14(4)17(23)21-9-7-20(6)8-10-21/h11-16H,7-10H2,1-6H3,(H,19,22)
InChIKeyZSOUGIPMBDIJFT-UHFFFAOYSA-N
XLogP0.73
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-formamido-3,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohexan-2-yl] 2-methylpropanoate?
The IUPAC name of [4-formamido-3,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohexan-2-yl] 2-methylpropanoate (CID 123741657) is [4-formamido-3,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohexan-2-yl] 2-methylpropanoate.
What is the SMILES notation for [4-formamido-3,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohexan-2-yl] 2-methylpropanoate?
The canonical SMILES for [4-formamido-3,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohexan-2-yl] 2-methylpropanoate is CC(C)C(=O)OC(C)C(C)C(NC=O)C(C)C(=O)N1CCN(C)CC1.
What is the InChIKey of [4-formamido-3,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohexan-2-yl] 2-methylpropanoate?
The InChIKey is ZSOUGIPMBDIJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O4/c1-12(2)18(24)25-15(5)13(3)16(19-11-22)14(4)17(23)21-9-7-20(6)8-10-21/h11-16H,7-10H2,1-6H3,(H,19,22).
What are the key properties of [4-formamido-3,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohexan-2-yl] 2-methylpropanoate?
[4-formamido-3,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohexan-2-yl] 2-methylpropanoate has a molecular weight of 355.48 g/mol, XLogP of 0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-formamido-3,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohexan-2-yl] 2-methylpropanoate is sourced from PubChem (CID 123741657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).