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

C22H44N4O3 — CID 176577635

IUPAC1-[4-[[4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one
SMILESCC(=O)CN1CCC(CN2CCN(CCOCCOCCNC(C)C)CC2)CC1
InChIInChI=1S/C22H44N4O3/c1-20(2)23-6-14-28-16-17-29-15-13-24-9-11-26(12-10-24)19-22-4-7-25(8-5-22)18-21(3)27/h20,22-23H,4-19H2,1-3H3
InChIKeyLTRDAVQVEDWBNX-UHFFFAOYSA-N
MW412.62 g/mol
LogP0.94
Rot. Bonds14

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

1-[4-[[4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one (PubChem CID 176577635) has the molecular formula C22H44N4O3 and a molecular weight of 412.62 g/mol. Its IUPAC name is 1-[4-[[4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[[4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one
PubChem CID176577635
Molecular FormulaC22H44N4O3
Molecular Weight412.62 g/mol
Exact Mass412.34
IUPAC Name1-[4-[[4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one
SMILESCC(=O)CN1CCC(CN2CCN(CCOCCOCCNC(C)C)CC2)CC1
InChIInChI=1S/C22H44N4O3/c1-20(2)23-6-14-28-16-17-29-15-13-24-9-11-26(12-10-24)19-22-4-7-25(8-5-22)18-21(3)27/h20,22-23H,4-19H2,1-3H3
InChIKeyLTRDAVQVEDWBNX-UHFFFAOYSA-N
XLogP0.94
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[4-[[4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one?
The IUPAC name of 1-[4-[[4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one (CID 176577635) is 1-[4-[[4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-[[4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one?
The canonical SMILES for 1-[4-[[4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one is CC(=O)CN1CCC(CN2CCN(CCOCCOCCNC(C)C)CC2)CC1.
What is the InChIKey of 1-[4-[[4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one?
The InChIKey is LTRDAVQVEDWBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N4O3/c1-20(2)23-6-14-28-16-17-29-15-13-24-9-11-26(12-10-24)19-22-4-7-25(8-5-22)18-21(3)27/h20,22-23H,4-19H2,1-3H3.
What are the key properties of 1-[4-[[4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one?
1-[4-[[4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one has a molecular weight of 412.62 g/mol, XLogP of 0.94, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]piperidin-1-yl]propan-2-one is sourced from PubChem (CID 176577635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).