3-methyl-1-[4-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one

C22H44N4O2 — CID 176579275

IUPAC3-methyl-1-[4-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one
SMILESCC(C)NCCOCCN1CCN(CC2CCN(CC(=O)C(C)C)CC2)CC1
InChIInChI=1S/C22H44N4O2/c1-19(2)22(27)18-25-8-5-21(6-9-25)17-26-12-10-24(11-13-26)14-16-28-15-7-23-20(3)4/h19-21,23H,5-18H2,1-4H3
InChIKeyWOYPDCGQMQBRCP-UHFFFAOYSA-N
MW396.62 g/mol
LogP1.56
Rot. Bonds12

About 3-methyl-1-[4-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one

3-methyl-1-[4-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one (PubChem CID 176579275) has the molecular formula C22H44N4O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 3-methyl-1-[4-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one
PubChem CID176579275
Molecular FormulaC22H44N4O2
Molecular Weight396.62 g/mol
Exact Mass396.35
IUPAC Name3-methyl-1-[4-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one
SMILESCC(C)NCCOCCN1CCN(CC2CCN(CC(=O)C(C)C)CC2)CC1
InChIInChI=1S/C22H44N4O2/c1-19(2)22(27)18-25-8-5-21(6-9-25)17-26-12-10-24(11-13-26)14-16-28-15-7-23-20(3)4/h19-21,23H,5-18H2,1-4H3
InChIKeyWOYPDCGQMQBRCP-UHFFFAOYSA-N
XLogP1.56
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one (CID 176579275) is 3-methyl-1-[4-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one is CC(C)NCCOCCN1CCN(CC2CCN(CC(=O)C(C)C)CC2)CC1.
What is the InChIKey of 3-methyl-1-[4-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one?
The InChIKey is WOYPDCGQMQBRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O2/c1-19(2)22(27)18-25-8-5-21(6-9-25)17-26-12-10-24(11-13-26)14-16-28-15-7-23-20(3)4/h19-21,23H,5-18H2,1-4H3.
What are the key properties of 3-methyl-1-[4-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one?
3-methyl-1-[4-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one has a molecular weight of 396.62 g/mol, XLogP of 1.56, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]butan-2-one is sourced from PubChem (CID 176579275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).