6-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carbaldehyde

C21H27N3O2 — CID 162785853

IUPAC6-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carbaldehyde
SMILESO=Cc1nc(CCCCN2CCN(Cc3ccccc3)CC2)ccc1O
InChIInChI=1S/C21H27N3O2/c25-17-20-21(26)10-9-19(22-20)8-4-5-11-23-12-14-24(15-13-23)16-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,26H,4-5,8,11-16H2
InChIKeyUHTMFZHJPWNUJG-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.74
Rot. Bonds8

About 6-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carbaldehyde

6-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carbaldehyde (PubChem CID 162785853) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 6-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carbaldehyde
PubChem CID162785853
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name6-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carbaldehyde
SMILESO=Cc1nc(CCCCN2CCN(Cc3ccccc3)CC2)ccc1O
InChIInChI=1S/C21H27N3O2/c25-17-20-21(26)10-9-19(22-20)8-4-5-11-23-12-14-24(15-13-23)16-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,26H,4-5,8,11-16H2
InChIKeyUHTMFZHJPWNUJG-UHFFFAOYSA-N
XLogP2.74
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carbaldehyde?
The IUPAC name of 6-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carbaldehyde (CID 162785853) is 6-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carbaldehyde.
What is the SMILES notation for 6-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carbaldehyde?
The canonical SMILES for 6-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carbaldehyde is O=Cc1nc(CCCCN2CCN(Cc3ccccc3)CC2)ccc1O.
What is the InChIKey of 6-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carbaldehyde?
The InChIKey is UHTMFZHJPWNUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c25-17-20-21(26)10-9-19(22-20)8-4-5-11-23-12-14-24(15-13-23)16-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,26H,4-5,8,11-16H2.
What are the key properties of 6-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carbaldehyde?
6-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carbaldehyde has a molecular weight of 353.47 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxypyridine-2-carbaldehyde is sourced from PubChem (CID 162785853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).