[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl] methanesulfonate

C21H34N2O4S — CID 44592166

IUPAC[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C21H34N2O4S/c1-28(24,25)27-21-10-15-23(16-11-21)18-19-6-8-20(9-7-19)26-17-5-14-22-12-3-2-4-13-22/h6-9,21H,2-5,10-18H2,1H3
InChIKeyAWJRAHLZDXQGMM-UHFFFAOYSA-N
MW410.58 g/mol
LogP2.88
Rot. Bonds9

About [1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl] methanesulfonate

[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl] methanesulfonate (PubChem CID 44592166) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is [1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl] methanesulfonate
PubChem CID44592166
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC Name[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1
InChIInChI=1S/C21H34N2O4S/c1-28(24,25)27-21-10-15-23(16-11-21)18-19-6-8-20(9-7-19)26-17-5-14-22-12-3-2-4-13-22/h6-9,21H,2-5,10-18H2,1H3
InChIKeyAWJRAHLZDXQGMM-UHFFFAOYSA-N
XLogP2.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919
1-[3-(4-propylphenoxy)propyl]azepane
CID 91586553
1-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 167948430
(1-butylpiperidin-4-yl) methanesulfonate
CID 174405582
1-[[4-(4-bromobutoxy)phenyl]methyl]piperidine
CID 25267143
5-[4-[3-(azepan-1-yl)propoxy]phenyl]pentan-1-ol
CID 52937427
2-[4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
CID 68784634
6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 164617893
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 10429768
4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide
CID 177234136

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl] methanesulfonate?
The IUPAC name of [1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl] methanesulfonate (CID 44592166) is [1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl] methanesulfonate.
What is the SMILES notation for [1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl] methanesulfonate?
The canonical SMILES for [1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl] methanesulfonate is CS(=O)(=O)OC1CCN(Cc2ccc(OCCCN3CCCCC3)cc2)CC1.
What is the InChIKey of [1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl] methanesulfonate?
The InChIKey is AWJRAHLZDXQGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-28(24,25)27-21-10-15-23(16-11-21)18-19-6-8-20(9-7-19)26-17-5-14-22-12-3-2-4-13-22/h6-9,21H,2-5,10-18H2,1H3.
What are the key properties of [1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl] methanesulfonate?
[1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl] methanesulfonate has a molecular weight of 410.58 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-4-yl] methanesulfonate is sourced from PubChem (CID 44592166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).