1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]-4-methylpiperidine

C27H32NO2P — CID 138377362

IUPAC1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]-4-methylpiperidine
SMILESCC1CCN(CCOc2ccc(CP(=O)(c3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C27H32NO2P/c1-23-16-18-28(19-17-23)20-21-30-25-14-12-24(13-15-25)22-31(29,26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-15,23H,16-22H2,1H3
InChIKeyQTEMENBCMXGCQA-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.31
Rot. Bonds8

About 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]-4-methylpiperidine

1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]-4-methylpiperidine (PubChem CID 138377362) has the molecular formula C27H32NO2P and a molecular weight of 433.53 g/mol. Its IUPAC name is 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]-4-methylpiperidine
PubChem CID138377362
Molecular FormulaC27H32NO2P
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]-4-methylpiperidine
SMILESCC1CCN(CCOc2ccc(CP(=O)(c3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C27H32NO2P/c1-23-16-18-28(19-17-23)20-21-30-25-14-12-24(13-15-25)22-31(29,26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-15,23H,16-22H2,1H3
InChIKeyQTEMENBCMXGCQA-UHFFFAOYSA-N
XLogP5.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]pyrrolidine
CID 138377299
3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 78971549
1-[[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]naphthalen-2-ol
CID 54578724
4-methyl-1-[2-(4-piperidin-1-ylphenoxy)ethyl]piperidine
CID 129300113
1-methyl-N-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]cyclopentane-1-carboxamide
CID 100691827
1-[2-[2-(4-ethoxyphenoxy)ethoxy]ethyl]-4-methylpiperidine
CID 2298094
4-methyl-1-[2-[[7-[2-(4-methylpiperidin-1-yl)ethoxy]-9H-fluoren-2-yl]oxy]ethyl]piperidine;dihydrochloride
CID 86567482
4-[2-(4-methylazepan-1-yl)ethoxy]benzohydrazide
CID 63625792
[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methanamine
CID 43253311
4-methyl-1-(4-naphthalen-2-yloxybutyl)piperidine;oxalic acid
CID 2888640
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-3-phenoxypropanamide
CID 108737782
4-benzyl-1-(2-phenoxyethyl)piperidine;oxalic acid
CID 2923141

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]-4-methylpiperidine?
The IUPAC name of 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]-4-methylpiperidine (CID 138377362) is 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]-4-methylpiperidine.
What is the SMILES notation for 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]-4-methylpiperidine?
The canonical SMILES for 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]-4-methylpiperidine is CC1CCN(CCOc2ccc(CP(=O)(c3ccccc3)c3ccccc3)cc2)CC1.
What is the InChIKey of 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]-4-methylpiperidine?
The InChIKey is QTEMENBCMXGCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32NO2P/c1-23-16-18-28(19-17-23)20-21-30-25-14-12-24(13-15-25)22-31(29,26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-15,23H,16-22H2,1H3.
What are the key properties of 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]-4-methylpiperidine?
1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]-4-methylpiperidine has a molecular weight of 433.53 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(diphenylphosphorylmethyl)phenoxy]ethyl]-4-methylpiperidine is sourced from PubChem (CID 138377362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).