[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]piperidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone

C24H46N4O2 — CID 170666592

IUPAC[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]piperidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
SMILESCC(C)N1CCC(C(=O)N2CCC(OCCCN3CCN(C(C)C)CC3)CC2)CC1
InChIInChI=1S/C24H46N4O2/c1-20(2)26-11-6-22(7-12-26)24(29)28-13-8-23(9-14-28)30-19-5-10-25-15-17-27(18-16-25)21(3)4/h20-23H,5-19H2,1-4H3
InChIKeyVHEXYBOWAVTCLU-UHFFFAOYSA-N
MW422.66 g/mol
LogP2.53
Rot. Bonds8

About [4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]piperidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone

[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]piperidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone (PubChem CID 170666592) has the molecular formula C24H46N4O2 and a molecular weight of 422.66 g/mol. Its IUPAC name is [4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]piperidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]piperidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
PubChem CID170666592
Molecular FormulaC24H46N4O2
Molecular Weight422.66 g/mol
Exact Mass422.36
IUPAC Name[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]piperidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
SMILESCC(C)N1CCC(C(=O)N2CCC(OCCCN3CCN(C(C)C)CC3)CC2)CC1
InChIInChI=1S/C24H46N4O2/c1-20(2)26-11-6-22(7-12-26)24(29)28-13-8-23(9-14-28)30-19-5-10-25-15-17-27(18-16-25)21(3)4/h20-23H,5-19H2,1-4H3
InChIKeyVHEXYBOWAVTCLU-UHFFFAOYSA-N
XLogP2.53
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.66
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]piperidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone?
The IUPAC name of [4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]piperidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone (CID 170666592) is [4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]piperidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]piperidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone?
The canonical SMILES for [4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]piperidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone is CC(C)N1CCC(C(=O)N2CCC(OCCCN3CCN(C(C)C)CC3)CC2)CC1.
What is the InChIKey of [4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]piperidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone?
The InChIKey is VHEXYBOWAVTCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N4O2/c1-20(2)26-11-6-22(7-12-26)24(29)28-13-8-23(9-14-28)30-19-5-10-25-15-17-27(18-16-25)21(3)4/h20-23H,5-19H2,1-4H3.
What are the key properties of [4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]piperidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone?
[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]piperidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone has a molecular weight of 422.66 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]piperidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 170666592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).