1-[[1-[4-(3-methylbutoxy)butoxymethyl]azetidin-3-yl]methyl]piperazine

C18H37N3O2 — CID 156820654

IUPAC1-[[1-[4-(3-methylbutoxy)butoxymethyl]azetidin-3-yl]methyl]piperazine
SMILESCC(C)CCOCCCCOCN1CC(CN2CCNCC2)C1
InChIInChI=1S/C18H37N3O2/c1-17(2)5-12-22-10-3-4-11-23-16-21-14-18(15-21)13-20-8-6-19-7-9-20/h17-19H,3-16H2,1-2H3
InChIKeySSFIQIQEELKZCG-UHFFFAOYSA-N
MW327.51 g/mol
LogP1.64
Rot. Bonds12

About 1-[[1-[4-(3-methylbutoxy)butoxymethyl]azetidin-3-yl]methyl]piperazine

1-[[1-[4-(3-methylbutoxy)butoxymethyl]azetidin-3-yl]methyl]piperazine (PubChem CID 156820654) has the molecular formula C18H37N3O2 and a molecular weight of 327.51 g/mol. Its IUPAC name is 1-[[1-[4-(3-methylbutoxy)butoxymethyl]azetidin-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[[1-[4-(3-methylbutoxy)butoxymethyl]azetidin-3-yl]methyl]piperazine
PubChem CID156820654
Molecular FormulaC18H37N3O2
Molecular Weight327.51 g/mol
Exact Mass327.29
IUPAC Name1-[[1-[4-(3-methylbutoxy)butoxymethyl]azetidin-3-yl]methyl]piperazine
SMILESCC(C)CCOCCCCOCN1CC(CN2CCNCC2)C1
InChIInChI=1S/C18H37N3O2/c1-17(2)5-12-22-10-3-4-11-23-16-21-14-18(15-21)13-20-8-6-19-7-9-20/h17-19H,3-16H2,1-2H3
InChIKeySSFIQIQEELKZCG-UHFFFAOYSA-N
XLogP1.64
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[2-(3-methylbutoxy)ethyl]piperazine
CID 176984616
ethane;4-[2-[2-(3-methylbutoxy)ethoxy]ethyl]piperidine
CID 167480548
1-[(4-propoxycyclohexyl)methyl]piperazine
CID 170953587
1-[[1-(3,3-dimethylbutyl)azetidin-3-yl]methyl]piperazine
CID 166788258
4-(3-methylbutyl)-1-(piperidin-4-ylmethyl)piperidine;hydrochloride
CID 119932466
1-[[(3S)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]methyl]piperazine
CID 154957359
ethane;4-(2-piperazin-1-ylethoxy)butan-1-ol
CID 142367721
1-[2-(3-methylbutoxy)ethyl]-4-(2-methylpropyl)piperidine
CID 176877129
1-(2-piperazin-1-ylethoxymethyl)piperazine
CID 167474718
1-(8-methylnonyl)piperazine
CID 170614920
4-(bromomethyl)-1-[2-(3-methylbutoxy)ethyl]piperidine
CID 80676918
3-[2-(3-methylbutoxy)ethyl]piperidine
CID 53409519

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-(3-methylbutoxy)butoxymethyl]azetidin-3-yl]methyl]piperazine?
The IUPAC name of 1-[[1-[4-(3-methylbutoxy)butoxymethyl]azetidin-3-yl]methyl]piperazine (CID 156820654) is 1-[[1-[4-(3-methylbutoxy)butoxymethyl]azetidin-3-yl]methyl]piperazine.
What is the SMILES notation for 1-[[1-[4-(3-methylbutoxy)butoxymethyl]azetidin-3-yl]methyl]piperazine?
The canonical SMILES for 1-[[1-[4-(3-methylbutoxy)butoxymethyl]azetidin-3-yl]methyl]piperazine is CC(C)CCOCCCCOCN1CC(CN2CCNCC2)C1.
What is the InChIKey of 1-[[1-[4-(3-methylbutoxy)butoxymethyl]azetidin-3-yl]methyl]piperazine?
The InChIKey is SSFIQIQEELKZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O2/c1-17(2)5-12-22-10-3-4-11-23-16-21-14-18(15-21)13-20-8-6-19-7-9-20/h17-19H,3-16H2,1-2H3.
What are the key properties of 1-[[1-[4-(3-methylbutoxy)butoxymethyl]azetidin-3-yl]methyl]piperazine?
1-[[1-[4-(3-methylbutoxy)butoxymethyl]azetidin-3-yl]methyl]piperazine has a molecular weight of 327.51 g/mol, XLogP of 1.64, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-(3-methylbutoxy)butoxymethyl]azetidin-3-yl]methyl]piperazine is sourced from PubChem (CID 156820654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).