4-methyl-1-[2-[2-[2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one

C22H42N2O7 — CID 178062981

IUPAC4-methyl-1-[2-[2-[2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
SMILESCC(C)C(=O)CCOCCOCCOCCOCCOCCC(=O)N1CCN(C)CC1
InChIInChI=1S/C22H42N2O7/c1-20(2)21(25)4-10-27-12-14-29-16-18-31-19-17-30-15-13-28-11-5-22(26)24-8-6-23(3)7-9-24/h20H,4-19H2,1-3H3
InChIKeyOBBFWKHECHIPER-UHFFFAOYSA-N
MW446.59 g/mol
LogP0.85
Rot. Bonds19

About 4-methyl-1-[2-[2-[2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one

4-methyl-1-[2-[2-[2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one (PubChem CID 178062981) has the molecular formula C22H42N2O7 and a molecular weight of 446.59 g/mol. Its IUPAC name is 4-methyl-1-[2-[2-[2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one.

Molecular Properties

Compound Name4-methyl-1-[2-[2-[2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
PubChem CID178062981
Molecular FormulaC22H42N2O7
Molecular Weight446.59 g/mol
Exact Mass446.30
IUPAC Name4-methyl-1-[2-[2-[2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
SMILESCC(C)C(=O)CCOCCOCCOCCOCCOCCC(=O)N1CCN(C)CC1
InChIInChI=1S/C22H42N2O7/c1-20(2)21(25)4-10-27-12-14-29-16-18-31-19-17-30-15-13-28-11-5-22(26)24-8-6-23(3)7-9-24/h20H,4-19H2,1-3H3
InChIKeyOBBFWKHECHIPER-UHFFFAOYSA-N
XLogP0.85
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 166478742
ethane;1-[2-[2-[3-[4-[(4-ethylpiperazin-1-yl)methyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]-4-methylpentan-3-one
CID 178062995
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one
CID 176767842
4-methyl-1-(2-piperidin-1-ylethoxy)pentan-3-one
CID 176984393
4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one
CID 170000941
4-methyl-1-[2-(2-propoxyethoxy)ethoxy]pentan-3-one
CID 140823499
3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 91068364
1-(4-butan-2-ylpiperazin-1-yl)-3-[2-(2-propan-2-yloxyethoxy)ethoxy]propan-1-one
CID 156819721
4-methyl-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
CID 176650799
3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1-piperazin-1-ylpropan-1-one
CID 163402844
1-[4-[4-[3-(2-methoxyethoxy)propanoyl]piperazin-1-yl]cyclohexyl]-2-methylpropan-1-one
CID 169159522
2-methyl-1-[4-[4-[3-(2-propoxyethoxy)propanoyl]piperazin-1-yl]cyclohexyl]propan-1-one
CID 167464701

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-[2-[2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one?
The IUPAC name of 4-methyl-1-[2-[2-[2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one (CID 178062981) is 4-methyl-1-[2-[2-[2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one.
What is the SMILES notation for 4-methyl-1-[2-[2-[2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one?
The canonical SMILES for 4-methyl-1-[2-[2-[2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one is CC(C)C(=O)CCOCCOCCOCCOCCOCCC(=O)N1CCN(C)CC1.
What is the InChIKey of 4-methyl-1-[2-[2-[2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one?
The InChIKey is OBBFWKHECHIPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O7/c1-20(2)21(25)4-10-27-12-14-29-16-18-31-19-17-30-15-13-28-11-5-22(26)24-8-6-23(3)7-9-24/h20H,4-19H2,1-3H3.
What are the key properties of 4-methyl-1-[2-[2-[2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one?
4-methyl-1-[2-[2-[2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one has a molecular weight of 446.59 g/mol, XLogP of 0.85, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-[2-[2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one is sourced from PubChem (CID 178062981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).