4-[4-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]butyl]-2-methylbenzaldehyde

C22H27ClN2O — CID 143923494

IUPAC4-[4-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]butyl]-2-methylbenzaldehyde
SMILESCc1cc(CCCCC2CCN(c3ccc(Cl)cn3)CC2)ccc1C=O
InChIInChI=1S/C22H27ClN2O/c1-17-14-19(6-7-20(17)16-26)5-3-2-4-18-10-12-25(13-11-18)22-9-8-21(23)15-24-22/h6-9,14-16,18H,2-5,10-13H2,1H3
InChIKeyTZBALNLQIHFZBG-UHFFFAOYSA-N
MW370.92 g/mol
LogP5.49
Rot. Bonds7

About 4-[4-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]butyl]-2-methylbenzaldehyde

4-[4-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]butyl]-2-methylbenzaldehyde (PubChem CID 143923494) has the molecular formula C22H27ClN2O and a molecular weight of 370.92 g/mol. Its IUPAC name is 4-[4-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]butyl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[4-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]butyl]-2-methylbenzaldehyde
PubChem CID143923494
Molecular FormulaC22H27ClN2O
Molecular Weight370.92 g/mol
Exact Mass370.18
IUPAC Name4-[4-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]butyl]-2-methylbenzaldehyde
SMILESCc1cc(CCCCC2CCN(c3ccc(Cl)cn3)CC2)ccc1C=O
InChIInChI=1S/C22H27ClN2O/c1-17-14-19(6-7-20(17)16-26)5-3-2-4-18-10-12-25(13-11-18)22-9-8-21(23)15-24-22/h6-9,14-16,18H,2-5,10-13H2,1H3
InChIKeyTZBALNLQIHFZBG-UHFFFAOYSA-N
XLogP5.49
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.92
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[4-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]butyl]-2-methylbenzaldehyde?
The IUPAC name of 4-[4-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]butyl]-2-methylbenzaldehyde (CID 143923494) is 4-[4-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]butyl]-2-methylbenzaldehyde.
What is the SMILES notation for 4-[4-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]butyl]-2-methylbenzaldehyde?
The canonical SMILES for 4-[4-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]butyl]-2-methylbenzaldehyde is Cc1cc(CCCCC2CCN(c3ccc(Cl)cn3)CC2)ccc1C=O.
What is the InChIKey of 4-[4-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]butyl]-2-methylbenzaldehyde?
The InChIKey is TZBALNLQIHFZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O/c1-17-14-19(6-7-20(17)16-26)5-3-2-4-18-10-12-25(13-11-18)22-9-8-21(23)15-24-22/h6-9,14-16,18H,2-5,10-13H2,1H3.
What are the key properties of 4-[4-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]butyl]-2-methylbenzaldehyde?
4-[4-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]butyl]-2-methylbenzaldehyde has a molecular weight of 370.92 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]butyl]-2-methylbenzaldehyde is sourced from PubChem (CID 143923494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).