1-ethyl-4-(4-piperidin-1-ylbutyl)piperazine;methane;hydrate

C17H41N3O — CID 142139914

IUPAC1-ethyl-4-(4-piperidin-1-ylbutyl)piperazine;methane;hydrate
SMILESC.C.CCN1CCN(CCCCN2CCCCC2)CC1.O
InChIInChI=1S/C15H31N3.2CH4.H2O/c1-2-16-12-14-18(15-13-16)11-7-6-10-17-8-4-3-5-9-17;;;/h2-15H2,1H3;2*1H4;1H2
InChIKeyKVFSKPXKOAJBRB-UHFFFAOYSA-N
MW303.53 g/mol
LogP2.34
Rot. Bonds6

About 1-ethyl-4-(4-piperidin-1-ylbutyl)piperazine;methane;hydrate

1-ethyl-4-(4-piperidin-1-ylbutyl)piperazine;methane;hydrate (PubChem CID 142139914) has the molecular formula C17H41N3O and a molecular weight of 303.53 g/mol. Its IUPAC name is 1-ethyl-4-(4-piperidin-1-ylbutyl)piperazine;methane;hydrate.

Molecular Properties

Compound Name1-ethyl-4-(4-piperidin-1-ylbutyl)piperazine;methane;hydrate
PubChem CID142139914
Molecular FormulaC17H41N3O
Molecular Weight303.53 g/mol
Exact Mass303.32
IUPAC Name1-ethyl-4-(4-piperidin-1-ylbutyl)piperazine;methane;hydrate
SMILESC.C.CCN1CCN(CCCCN2CCCCC2)CC1.O
InChIInChI=1S/C15H31N3.2CH4.H2O/c1-2-16-12-14-18(15-13-16)11-7-6-10-17-8-4-3-5-9-17;;;/h2-15H2,1H3;2*1H4;1H2
InChIKeyKVFSKPXKOAJBRB-UHFFFAOYSA-N
XLogP2.34
TPSA41.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.53
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dipiperidinoethane
CID 74733
1-Methyl-1-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]piperidin-1-ium
CID 410381
Piperidinium, 1,1'-((methylimino)diethylene)bis(1-ethyl-, dibromide
CID 3048017
Piperidinium, 1,1'-((methylimino)diethylene)bis(1-methyl-, diiodide
CID 3062530
4,4'-(Hexane-1,6-diyl)bis(1,1-dimethylpiperazin-1-ium) diiodide
CID 3065014
Piperidinium, 1,1'-((methylimino)diethylene)bis(1-methyl-, dibromide
CID 3066315
N,N'-tetramethylene-bis-(N-methylpiperidinium) dihydroxide
CID 89540854
1-Methyl-1-[4-(1-methylpiperidin-1-ium-1-yl)butyl]piperidin-1-ium
CID 77425
1-Methyl-1-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]piperidin-1-ium
CID 115896
1-Ethyl-1-[6-(1-ethylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium
CID 3048298
1-Methyl-1-[6-(1-methylpiperidin-1-ium-1-yl)hexyl]piperidin-1-ium
CID 3048300
trimethylenebis(N-methylpiperidinium) dihydroxide
CID 129777838

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-piperidin-1-ylbutyl)piperazine;methane;hydrate?
The IUPAC name of 1-ethyl-4-(4-piperidin-1-ylbutyl)piperazine;methane;hydrate (CID 142139914) is 1-ethyl-4-(4-piperidin-1-ylbutyl)piperazine;methane;hydrate.
What is the SMILES notation for 1-ethyl-4-(4-piperidin-1-ylbutyl)piperazine;methane;hydrate?
The canonical SMILES for 1-ethyl-4-(4-piperidin-1-ylbutyl)piperazine;methane;hydrate is C.C.CCN1CCN(CCCCN2CCCCC2)CC1.O.
What is the InChIKey of 1-ethyl-4-(4-piperidin-1-ylbutyl)piperazine;methane;hydrate?
The InChIKey is KVFSKPXKOAJBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3.2CH4.H2O/c1-2-16-12-14-18(15-13-16)11-7-6-10-17-8-4-3-5-9-17;;;/h2-15H2,1H3;2*1H4;1H2.
What are the key properties of 1-ethyl-4-(4-piperidin-1-ylbutyl)piperazine;methane;hydrate?
1-ethyl-4-(4-piperidin-1-ylbutyl)piperazine;methane;hydrate has a molecular weight of 303.53 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-piperidin-1-ylbutyl)piperazine;methane;hydrate is sourced from PubChem (CID 142139914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).