[4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate

C24H32N4O3S — CID 87695294

IUPAC[4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate
SMILESCC(N)CCN1CCC(N(Cc2cccc(C#N)c2)c2ccc(OS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H32N4O3S/c1-19(26)10-13-27-14-11-23(12-15-27)28(18-21-5-3-4-20(16-21)17-25)22-6-8-24(9-7-22)31-32(2,29)30/h3-9,16,19,23H,10-15,18,26H2,1-2H3
InChIKeyJFUYTNMDCLITSE-UHFFFAOYSA-N
MW456.61 g/mol
LogP3.10
Rot. Bonds9

About [4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate

[4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate (PubChem CID 87695294) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is [4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate
PubChem CID87695294
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name[4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate
SMILESCC(N)CCN1CCC(N(Cc2cccc(C#N)c2)c2ccc(OS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H32N4O3S/c1-19(26)10-13-27-14-11-23(12-15-27)28(18-21-5-3-4-20(16-21)17-25)22-6-8-24(9-7-22)31-32(2,29)30/h3-9,16,19,23H,10-15,18,26H2,1-2H3
InChIKeyJFUYTNMDCLITSE-UHFFFAOYSA-N
XLogP3.10
TPSA99.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate?
The IUPAC name of [4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate (CID 87695294) is [4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate?
The canonical SMILES for [4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate is CC(N)CCN1CCC(N(Cc2cccc(C#N)c2)c2ccc(OS(C)(=O)=O)cc2)CC1.
What is the InChIKey of [4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate?
The InChIKey is JFUYTNMDCLITSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-19(26)10-13-27-14-11-23(12-15-27)28(18-21-5-3-4-20(16-21)17-25)22-6-8-24(9-7-22)31-32(2,29)30/h3-9,16,19,23H,10-15,18,26H2,1-2H3.
What are the key properties of [4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate?
[4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate has a molecular weight of 456.61 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate is sourced from PubChem (CID 87695294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).