2-[6-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]piperidine-1-carbaldehyde;hydrochloride

C20H33ClN4O — CID 87603734

IUPAC2-[6-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]piperidine-1-carbaldehyde;hydrochloride
SMILESCCC(CC)N1CCN(c2ccc(C3CCCCN3C=O)cn2)CC1.Cl
InChIInChI=1S/C20H32N4O.ClH/c1-3-18(4-2)22-11-13-23(14-12-22)20-9-8-17(15-21-20)19-7-5-6-10-24(19)16-25;/h8-9,15-16,18-19H,3-7,10-14H2,1-2H3;1H
InChIKeyGZTSOAJEPDNMJJ-UHFFFAOYSA-N
MW380.96 g/mol
LogP3.50
Rot. Bonds6

About 2-[6-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]piperidine-1-carbaldehyde;hydrochloride

2-[6-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]piperidine-1-carbaldehyde;hydrochloride (PubChem CID 87603734) has the molecular formula C20H33ClN4O and a molecular weight of 380.96 g/mol. Its IUPAC name is 2-[6-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]piperidine-1-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name2-[6-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]piperidine-1-carbaldehyde;hydrochloride
PubChem CID87603734
Molecular FormulaC20H33ClN4O
Molecular Weight380.96 g/mol
Exact Mass380.23
IUPAC Name2-[6-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]piperidine-1-carbaldehyde;hydrochloride
SMILESCCC(CC)N1CCN(c2ccc(C3CCCCN3C=O)cn2)CC1.Cl
InChIInChI=1S/C20H32N4O.ClH/c1-3-18(4-2)22-11-13-23(14-12-22)20-9-8-17(15-21-20)19-7-5-6-10-24(19)16-25;/h8-9,15-16,18-19H,3-7,10-14H2,1-2H3;1H
InChIKeyGZTSOAJEPDNMJJ-UHFFFAOYSA-N
XLogP3.50
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.96
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]piperidine-1-carbaldehyde;hydrochloride?
The IUPAC name of 2-[6-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]piperidine-1-carbaldehyde;hydrochloride (CID 87603734) is 2-[6-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]piperidine-1-carbaldehyde;hydrochloride.
What is the SMILES notation for 2-[6-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]piperidine-1-carbaldehyde;hydrochloride?
The canonical SMILES for 2-[6-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]piperidine-1-carbaldehyde;hydrochloride is CCC(CC)N1CCN(c2ccc(C3CCCCN3C=O)cn2)CC1.Cl.
What is the InChIKey of 2-[6-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]piperidine-1-carbaldehyde;hydrochloride?
The InChIKey is GZTSOAJEPDNMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.ClH/c1-3-18(4-2)22-11-13-23(14-12-22)20-9-8-17(15-21-20)19-7-5-6-10-24(19)16-25;/h8-9,15-16,18-19H,3-7,10-14H2,1-2H3;1H.
What are the key properties of 2-[6-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]piperidine-1-carbaldehyde;hydrochloride?
2-[6-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]piperidine-1-carbaldehyde;hydrochloride has a molecular weight of 380.96 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]piperidine-1-carbaldehyde;hydrochloride is sourced from PubChem (CID 87603734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).