4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde

C25H34N2O2 — CID 143923505

IUPAC4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde
SMILESCc1cc(OCCCC2CCN(c3ccc(C(C)(C)C)cn3)CC2)ccc1C=O
InChIInChI=1S/C25H34N2O2/c1-19-16-23(9-7-21(19)18-28)29-15-5-6-20-11-13-27(14-12-20)24-10-8-22(17-26-24)25(2,3)4/h7-10,16-18,20H,5-6,11-15H2,1-4H3
InChIKeyGQSIBDLUOTUKDY-UHFFFAOYSA-N
MW394.56 g/mol
LogP5.58
Rot. Bonds7

About 4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde

4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde (PubChem CID 143923505) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde
PubChem CID143923505
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde
SMILESCc1cc(OCCCC2CCN(c3ccc(C(C)(C)C)cn3)CC2)ccc1C=O
InChIInChI=1S/C25H34N2O2/c1-19-16-23(9-7-21(19)18-28)29-15-5-6-20-11-13-27(14-12-20)24-10-8-22(17-26-24)25(2,3)4/h7-10,16-18,20H,5-6,11-15H2,1-4H3
InChIKeyGQSIBDLUOTUKDY-UHFFFAOYSA-N
XLogP5.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]butyl]-2-methylbenzaldehyde
CID 143923494
4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-N-[(2S)-2,3-dihydroxypropyl]-2-methylbenzamide
CID 66982939
4-[3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide
CID 44609017
6-(4-propylpiperidin-1-yl)pyridine-3-carbaldehyde
CID 80632070
(2R)-2-[1-[4-[3-[1-(5-ethyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylphenyl]ethenylamino]propan-1-ol
CID 89109464
2-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]oxyethanamine
CID 107875698
5-tert-butyl-2-[4-(2-chloroethoxy)piperidin-1-yl]pyridine
CID 107875613
4-[3-(1-pyridazin-3-ylpiperidin-4-yl)propoxy]benzaldehyde
CID 152770235
5-tert-butyl-2-[4-(1-chloroethyl)piperidin-1-yl]pyridine
CID 107875656
1-(5-tert-butyl-2-pyridinyl)-N-ethylpiperidin-4-amine
CID 107874233
2-methyl-4-(2-phenoxyethoxy)benzaldehyde
CID 79118702
4-[3-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]propoxy]-2-methyl-N-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]benzamide
CID 53492487

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde?
The IUPAC name of 4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde (CID 143923505) is 4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde.
What is the SMILES notation for 4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde?
The canonical SMILES for 4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde is Cc1cc(OCCCC2CCN(c3ccc(C(C)(C)C)cn3)CC2)ccc1C=O.
What is the InChIKey of 4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde?
The InChIKey is GQSIBDLUOTUKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-19-16-23(9-7-21(19)18-28)29-15-5-6-20-11-13-27(14-12-20)24-10-8-22(17-26-24)25(2,3)4/h7-10,16-18,20H,5-6,11-15H2,1-4H3.
What are the key properties of 4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde?
4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde has a molecular weight of 394.56 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde is sourced from PubChem (CID 143923505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).