1-cyclopropyl-2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethanone;1-(2,2-dimethylpropyl)-4-octylpiperazine;2-[4-(2,2-dimethylpropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C46H91N7O2 — CID 158977921

IUPAC1-cyclopropyl-2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethanone;1-(2,2-dimethylpropyl)-4-octylpiperazine;2-[4-(2,2-dimethylpropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(C)(C)CN1CCN(CC(=O)C2CC2)CC1.CC(C)(C)CN1CCN(CC(=O)N2CCCC2)CC1.CCCCCCCCN1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C17H36N2.C15H29N3O.C14H26N2O/c1-5-6-7-8-9-10-11-18-12-14-19(15-13-18)16-17(2,3)4;1-15(2,3)13-17-10-8-16(9-11-17)12-14(19)18-6-4-5-7-18;1-14(2,3)11-16-8-6-15(7-9-16)10-13(17)12-4-5-12/h5-16H2,1-4H3;4-13H2,1-3H3;12H,4-11H2,1-3H3
InChIKeyJOPWYYUPIHXQRP-UHFFFAOYSA-N
MW774.28 g/mol
LogP6.91
Rot. Bonds15

About 1-cyclopropyl-2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethanone;1-(2,2-dimethylpropyl)-4-octylpiperazine;2-[4-(2,2-dimethylpropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone

1-cyclopropyl-2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethanone;1-(2,2-dimethylpropyl)-4-octylpiperazine;2-[4-(2,2-dimethylpropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 158977921) has the molecular formula C46H91N7O2 and a molecular weight of 774.28 g/mol. Its IUPAC name is 1-cyclopropyl-2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethanone;1-(2,2-dimethylpropyl)-4-octylpiperazine;2-[4-(2,2-dimethylpropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethanone;1-(2,2-dimethylpropyl)-4-octylpiperazine;2-[4-(2,2-dimethylpropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID158977921
Molecular FormulaC46H91N7O2
Molecular Weight774.28 g/mol
Exact Mass773.72
IUPAC Name1-cyclopropyl-2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethanone;1-(2,2-dimethylpropyl)-4-octylpiperazine;2-[4-(2,2-dimethylpropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCC(C)(C)CN1CCN(CC(=O)C2CC2)CC1.CC(C)(C)CN1CCN(CC(=O)N2CCCC2)CC1.CCCCCCCCN1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C17H36N2.C15H29N3O.C14H26N2O/c1-5-6-7-8-9-10-11-18-12-14-19(15-13-18)16-17(2,3)4;1-15(2,3)13-17-10-8-16(9-11-17)12-14(19)18-6-4-5-7-18;1-14(2,3)11-16-8-6-15(7-9-16)10-13(17)12-4-5-12/h5-16H2,1-4H3;4-13H2,1-3H3;12H,4-11H2,1-3H3
InChIKeyJOPWYYUPIHXQRP-UHFFFAOYSA-N
XLogP6.91
TPSA56.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.28
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethanone;1-(2,2-dimethylpropyl)-4-octylpiperazine;2-[4-(2,2-dimethylpropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[4-(5-aminopentyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43253082
1-(azepan-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone
CID 110923764
2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 43253151
1-(aziridin-1-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 89072510
1-(4-octylpiperazin-1-yl)butan-1-one
CID 170041976
cyclobutyl-(4-pentylpiperazin-1-yl)methanone
CID 113075121
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
1-octylaziridine
CID 544653
1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 60645190
2-(4-methylpiperidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 39903910
methane;nonakis(2-(4-methylpiperazin-1-yl)-1-piperidin-1-ylethanone)
CID 157103397
2-(azepan-1-yl)-1-[4-(2-propoxyethyl)piperazin-1-yl]ethanone
CID 131910093

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethanone;1-(2,2-dimethylpropyl)-4-octylpiperazine;2-[4-(2,2-dimethylpropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 1-cyclopropyl-2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethanone;1-(2,2-dimethylpropyl)-4-octylpiperazine;2-[4-(2,2-dimethylpropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 158977921) is 1-cyclopropyl-2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethanone;1-(2,2-dimethylpropyl)-4-octylpiperazine;2-[4-(2,2-dimethylpropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-cyclopropyl-2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethanone;1-(2,2-dimethylpropyl)-4-octylpiperazine;2-[4-(2,2-dimethylpropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-cyclopropyl-2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethanone;1-(2,2-dimethylpropyl)-4-octylpiperazine;2-[4-(2,2-dimethylpropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone is CC(C)(C)CN1CCN(CC(=O)C2CC2)CC1.CC(C)(C)CN1CCN(CC(=O)N2CCCC2)CC1.CCCCCCCCN1CCN(CC(C)(C)C)CC1.
What is the InChIKey of 1-cyclopropyl-2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethanone;1-(2,2-dimethylpropyl)-4-octylpiperazine;2-[4-(2,2-dimethylpropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is JOPWYYUPIHXQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2.C15H29N3O.C14H26N2O/c1-5-6-7-8-9-10-11-18-12-14-19(15-13-18)16-17(2,3)4;1-15(2,3)13-17-10-8-16(9-11-17)12-14(19)18-6-4-5-7-18;1-14(2,3)11-16-8-6-15(7-9-16)10-13(17)12-4-5-12/h5-16H2,1-4H3;4-13H2,1-3H3;12H,4-11H2,1-3H3.
What are the key properties of 1-cyclopropyl-2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethanone;1-(2,2-dimethylpropyl)-4-octylpiperazine;2-[4-(2,2-dimethylpropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
1-cyclopropyl-2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethanone;1-(2,2-dimethylpropyl)-4-octylpiperazine;2-[4-(2,2-dimethylpropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 774.28 g/mol, XLogP of 6.91, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[4-(2,2-dimethylpropyl)piperazin-1-yl]ethanone;1-(2,2-dimethylpropyl)-4-octylpiperazine;2-[4-(2,2-dimethylpropyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 158977921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).