[4-(5-methylhexyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methanone

C26H49N3O — CID 171093271

IUPAC[4-(5-methylhexyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methanone
SMILESCC(C)CCCCC1CCN(C(=O)C2CCC(N3CCN(C(C)C)CC3)CC2)CC1
InChIInChI=1S/C26H49N3O/c1-21(2)7-5-6-8-23-13-15-29(16-14-23)26(30)24-9-11-25(12-10-24)28-19-17-27(18-20-28)22(3)4/h21-25H,5-20H2,1-4H3
InChIKeyDDIRKTWKASQWPS-UHFFFAOYSA-N
MW419.70 g/mol
LogP5.03
Rot. Bonds8

About [4-(5-methylhexyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methanone

[4-(5-methylhexyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methanone (PubChem CID 171093271) has the molecular formula C26H49N3O and a molecular weight of 419.70 g/mol. Its IUPAC name is [4-(5-methylhexyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methanone.

Molecular Properties

Compound Name[4-(5-methylhexyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methanone
PubChem CID171093271
Molecular FormulaC26H49N3O
Molecular Weight419.70 g/mol
Exact Mass419.39
IUPAC Name[4-(5-methylhexyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methanone
SMILESCC(C)CCCCC1CCN(C(=O)C2CCC(N3CCN(C(C)C)CC3)CC2)CC1
InChIInChI=1S/C26H49N3O/c1-21(2)7-5-6-8-23-13-15-29(16-14-23)26(30)24-9-11-25(12-10-24)28-19-17-27(18-20-28)22(3)4/h21-25H,5-20H2,1-4H3
InChIKeyDDIRKTWKASQWPS-UHFFFAOYSA-N
XLogP5.03
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.70
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(5-methylhexyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methanone with MolForge

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Related Compounds

cyclopropyl-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]methanone
CID 130296017
(4-ethylcyclohexyl)-[4-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperidin-1-yl]methanone
CID 167480439
[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 176796856
(1-propan-2-ylpiperidin-4-yl)-[4-(1-propan-2-ylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 177124210
2-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]ethanol
CID 156683774
1-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 156836562
[4-(oxan-4-yl)piperazin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
CID 131944774
ethane;(1-methylpiperidin-4-yl)-[4-(1-propan-2-ylpiperidin-4-yl)piperazin-1-yl]methanone
CID 176568951
[4-(3-methylbutyl)piperidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119345602
1-(4-but-1-en-2-ylcyclohexyl)-4-propan-2-ylpiperazine
CID 169188759
[4-(1,3-dihydroisoindol-2-yl)cyclohexyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 24901057
1-cyclopropyl-4-propan-2-ylpiperazine
CID 59855791

Frequently Asked Questions

What is the IUPAC name of [4-(5-methylhexyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methanone?
The IUPAC name of [4-(5-methylhexyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methanone (CID 171093271) is [4-(5-methylhexyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methanone.
What is the SMILES notation for [4-(5-methylhexyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methanone?
The canonical SMILES for [4-(5-methylhexyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methanone is CC(C)CCCCC1CCN(C(=O)C2CCC(N3CCN(C(C)C)CC3)CC2)CC1.
What is the InChIKey of [4-(5-methylhexyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methanone?
The InChIKey is DDIRKTWKASQWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N3O/c1-21(2)7-5-6-8-23-13-15-29(16-14-23)26(30)24-9-11-25(12-10-24)28-19-17-27(18-20-28)22(3)4/h21-25H,5-20H2,1-4H3.
What are the key properties of [4-(5-methylhexyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methanone?
[4-(5-methylhexyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methanone has a molecular weight of 419.70 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylhexyl)piperidin-1-yl]-[4-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methanone is sourced from PubChem (CID 171093271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).