5-fluoro-2-(methoxymethyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzaldehyde

C21H31FN2O2 — CID 169257994

IUPAC5-fluoro-2-(methoxymethyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzaldehyde
SMILESCOCc1cc(N2CCC(CN3CCC(C)CC3)CC2)c(F)cc1C=O
InChIInChI=1S/C21H31FN2O2/c1-16-3-7-23(8-4-16)13-17-5-9-24(10-6-17)21-12-19(15-26-2)18(14-25)11-20(21)22/h11-12,14,16-17H,3-10,13,15H2,1-2H3
InChIKeyOBBCOFZJGZHMIU-UHFFFAOYSA-N
MW362.49 g/mol
LogP3.73
Rot. Bonds6

About 5-fluoro-2-(methoxymethyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzaldehyde

5-fluoro-2-(methoxymethyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzaldehyde (PubChem CID 169257994) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is 5-fluoro-2-(methoxymethyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name5-fluoro-2-(methoxymethyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzaldehyde
PubChem CID169257994
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name5-fluoro-2-(methoxymethyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzaldehyde
SMILESCOCc1cc(N2CCC(CN3CCC(C)CC3)CC2)c(F)cc1C=O
InChIInChI=1S/C21H31FN2O2/c1-16-3-7-23(8-4-16)13-17-5-9-24(10-6-17)21-12-19(15-26-2)18(14-25)11-20(21)22/h11-12,14,16-17H,3-10,13,15H2,1-2H3
InChIKeyOBBCOFZJGZHMIU-UHFFFAOYSA-N
XLogP3.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropylmethyl)-4-methylpiperidine
CID 54039585
1-(4-iodophenyl)-4-[(4-methylpiperidin-1-yl)methyl]piperidine
CID 174311643
5-[9-[[4-(4-aminopiperidin-1-yl)sulfanylpiperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-4-fluoro-2-methylbenzaldehyde
CID 169258032
5-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pyridine
CID 171429390
N-(1,5-dioxopentan-2-yl)-4-fluoro-2-formyl-N-methyl-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]benzamide
CID 178000591
[2-(methoxymethyl)phenyl]-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 94816596
ethane;1-(2-fluoro-5-hydroxysulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine;hydrate
CID 178004691
2-[1-(4-amino-2-fluoro-5-methoxyphenyl)piperidin-4-yl]acetamide
CID 107259017
benzyl 4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177199474
ethane;methane;4-methyl-1-[(4-methylcyclohexyl)methyl]piperidine
CID 167474854
1-[2-(4-methylcyclohexyl)ethyl]-4-(2,4,5-trifluorophenyl)piperazine
CID 143598821
6-fluoro-5-[4-[(1-phenylpiperidin-4-yl)methyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
CID 156802463

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(methoxymethyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzaldehyde?
The IUPAC name of 5-fluoro-2-(methoxymethyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzaldehyde (CID 169257994) is 5-fluoro-2-(methoxymethyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzaldehyde.
What is the SMILES notation for 5-fluoro-2-(methoxymethyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzaldehyde?
The canonical SMILES for 5-fluoro-2-(methoxymethyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzaldehyde is COCc1cc(N2CCC(CN3CCC(C)CC3)CC2)c(F)cc1C=O.
What is the InChIKey of 5-fluoro-2-(methoxymethyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzaldehyde?
The InChIKey is OBBCOFZJGZHMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O2/c1-16-3-7-23(8-4-16)13-17-5-9-24(10-6-17)21-12-19(15-26-2)18(14-25)11-20(21)22/h11-12,14,16-17H,3-10,13,15H2,1-2H3.
What are the key properties of 5-fluoro-2-(methoxymethyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzaldehyde?
5-fluoro-2-(methoxymethyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzaldehyde has a molecular weight of 362.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(methoxymethyl)-4-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]benzaldehyde is sourced from PubChem (CID 169257994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).