4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)butan-1-amine

C22H31N3 — CID 118727074

IUPAC4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)butan-1-amine
SMILESc1ccc(CC2CCN(CCCCNCc3cccnc3)CC2)cc1
InChIInChI=1S/C22H31N3/c1-2-7-20(8-3-1)17-21-10-15-25(16-11-21)14-5-4-12-23-18-22-9-6-13-24-19-22/h1-3,6-9,13,19,21,23H,4-5,10-12,14-18H2
InChIKeyZLBMXPTWYHDMQZ-UHFFFAOYSA-N
MW337.51 g/mol
LogP3.91
Rot. Bonds9

About 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)butan-1-amine

4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)butan-1-amine (PubChem CID 118727074) has the molecular formula C22H31N3 and a molecular weight of 337.51 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)butan-1-amine
PubChem CID118727074
Molecular FormulaC22H31N3
Molecular Weight337.51 g/mol
Exact Mass337.25
IUPAC Name4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)butan-1-amine
SMILESc1ccc(CC2CCN(CCCCNCc3cccnc3)CC2)cc1
InChIInChI=1S/C22H31N3/c1-2-7-20(8-3-1)17-21-10-15-25(16-11-21)14-5-4-12-23-18-22-9-6-13-24-19-22/h1-3,6-9,13,19,21,23H,4-5,10-12,14-18H2
InChIKeyZLBMXPTWYHDMQZ-UHFFFAOYSA-N
XLogP3.91
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)butan-1-amine?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)butan-1-amine (CID 118727074) is 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)butan-1-amine.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)butan-1-amine?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)butan-1-amine is c1ccc(CC2CCN(CCCCNCc3cccnc3)CC2)cc1.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)butan-1-amine?
The InChIKey is ZLBMXPTWYHDMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3/c1-2-7-20(8-3-1)17-21-10-15-25(16-11-21)14-5-4-12-23-18-22-9-6-13-24-19-22/h1-3,6-9,13,19,21,23H,4-5,10-12,14-18H2.
What are the key properties of 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)butan-1-amine?
4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)butan-1-amine has a molecular weight of 337.51 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)butan-1-amine is sourced from PubChem (CID 118727074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).