2-methyl-1-[4-[4-[3-(2-propoxyethoxy)propanoyl]piperazin-1-yl]cyclohexyl]propan-1-one

C22H40N2O4 — CID 167464701

IUPAC2-methyl-1-[4-[4-[3-(2-propoxyethoxy)propanoyl]piperazin-1-yl]cyclohexyl]propan-1-one
SMILESCCCOCCOCCC(=O)N1CCN(C2CCC(C(=O)C(C)C)CC2)CC1
InChIInChI=1S/C22H40N2O4/c1-4-14-27-16-17-28-15-9-21(25)24-12-10-23(11-13-24)20-7-5-19(6-8-20)22(26)18(2)3/h18-20H,4-17H2,1-3H3
InChIKeyMCZJCAYZELKOSR-UHFFFAOYSA-N
MW396.57 g/mol
LogP2.75
Rot. Bonds11

About 2-methyl-1-[4-[4-[3-(2-propoxyethoxy)propanoyl]piperazin-1-yl]cyclohexyl]propan-1-one

2-methyl-1-[4-[4-[3-(2-propoxyethoxy)propanoyl]piperazin-1-yl]cyclohexyl]propan-1-one (PubChem CID 167464701) has the molecular formula C22H40N2O4 and a molecular weight of 396.57 g/mol. Its IUPAC name is 2-methyl-1-[4-[4-[3-(2-propoxyethoxy)propanoyl]piperazin-1-yl]cyclohexyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[4-[3-(2-propoxyethoxy)propanoyl]piperazin-1-yl]cyclohexyl]propan-1-one
PubChem CID167464701
Molecular FormulaC22H40N2O4
Molecular Weight396.57 g/mol
Exact Mass396.30
IUPAC Name2-methyl-1-[4-[4-[3-(2-propoxyethoxy)propanoyl]piperazin-1-yl]cyclohexyl]propan-1-one
SMILESCCCOCCOCCC(=O)N1CCN(C2CCC(C(=O)C(C)C)CC2)CC1
InChIInChI=1S/C22H40N2O4/c1-4-14-27-16-17-28-15-9-21(25)24-12-10-23(11-13-24)20-7-5-19(6-8-20)22(26)18(2)3/h18-20H,4-17H2,1-3H3
InChIKeyMCZJCAYZELKOSR-UHFFFAOYSA-N
XLogP2.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[3-(2-methoxyethoxy)propanoyl]piperazin-1-yl]cyclohexyl]-2-methylpropan-1-one
CID 169159522
2-methyl-1-[4-[4-[2-(2-methylsulfanyloxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]propan-1-one
CID 177358485
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one
CID 103975895
4-methyl-1-[2-[2-[2-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
CID 178062981
4-amino-1-(4-cyclopropylpiperazin-1-yl)pentan-1-one;dihydrochloride
CID 120564504
4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid
CID 4742011
1-[(3S)-3-hydroxypiperidin-1-yl]-3-propoxypropan-1-one
CID 107224835
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-propoxypropan-1-one
CID 102958903
1-(4-butan-2-ylpiperazin-1-yl)-3-[2-(2-propan-2-yloxyethoxy)ethoxy]propan-1-one
CID 156819721
1-[4-(1-aminopentan-3-yl)piperazin-1-yl]-3-propoxypropan-1-one
CID 62688236
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-propoxypropan-1-one
CID 79736848
1-(4-cyclohexylpiperazin-1-yl)propan-1-one
CID 113073042

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[4-[3-(2-propoxyethoxy)propanoyl]piperazin-1-yl]cyclohexyl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[4-[3-(2-propoxyethoxy)propanoyl]piperazin-1-yl]cyclohexyl]propan-1-one (CID 167464701) is 2-methyl-1-[4-[4-[3-(2-propoxyethoxy)propanoyl]piperazin-1-yl]cyclohexyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[4-[3-(2-propoxyethoxy)propanoyl]piperazin-1-yl]cyclohexyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[4-[3-(2-propoxyethoxy)propanoyl]piperazin-1-yl]cyclohexyl]propan-1-one is CCCOCCOCCC(=O)N1CCN(C2CCC(C(=O)C(C)C)CC2)CC1.
What is the InChIKey of 2-methyl-1-[4-[4-[3-(2-propoxyethoxy)propanoyl]piperazin-1-yl]cyclohexyl]propan-1-one?
The InChIKey is MCZJCAYZELKOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O4/c1-4-14-27-16-17-28-15-9-21(25)24-12-10-23(11-13-24)20-7-5-19(6-8-20)22(26)18(2)3/h18-20H,4-17H2,1-3H3.
What are the key properties of 2-methyl-1-[4-[4-[3-(2-propoxyethoxy)propanoyl]piperazin-1-yl]cyclohexyl]propan-1-one?
2-methyl-1-[4-[4-[3-(2-propoxyethoxy)propanoyl]piperazin-1-yl]cyclohexyl]propan-1-one has a molecular weight of 396.57 g/mol, XLogP of 2.75, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[4-[3-(2-propoxyethoxy)propanoyl]piperazin-1-yl]cyclohexyl]propan-1-one is sourced from PubChem (CID 167464701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).