3-[2-(methoxymethoxy)-3,5-dimethylphenyl]hexan-3-yl-[2-(piperidin-1-ylmethyl)phenyl]phosphane

C28H42NO2P — CID 89356461

IUPAC3-[2-(methoxymethoxy)-3,5-dimethylphenyl]hexan-3-yl-[2-(piperidin-1-ylmethyl)phenyl]phosphane
SMILESCCCC(CC)(Pc1ccccc1CN1CCCCC1)c1cc(C)cc(C)c1OCOC
InChIInChI=1S/C28H42NO2P/c1-6-15-28(7-2,25-19-22(3)18-23(4)27(25)31-21-30-5)32-26-14-10-9-13-24(26)20-29-16-11-8-12-17-29/h9-10,13-14,18-19,32H,6-8,11-12,15-17,20-21H2,1-5H3
InChIKeySAIUDDCTUTUPAE-UHFFFAOYSA-N
MW455.62 g/mol
LogP6.68
Rot. Bonds11

About 3-[2-(methoxymethoxy)-3,5-dimethylphenyl]hexan-3-yl-[2-(piperidin-1-ylmethyl)phenyl]phosphane

3-[2-(methoxymethoxy)-3,5-dimethylphenyl]hexan-3-yl-[2-(piperidin-1-ylmethyl)phenyl]phosphane (PubChem CID 89356461) has the molecular formula C28H42NO2P and a molecular weight of 455.62 g/mol. Its IUPAC name is 3-[2-(methoxymethoxy)-3,5-dimethylphenyl]hexan-3-yl-[2-(piperidin-1-ylmethyl)phenyl]phosphane.

Molecular Properties

Compound Name3-[2-(methoxymethoxy)-3,5-dimethylphenyl]hexan-3-yl-[2-(piperidin-1-ylmethyl)phenyl]phosphane
PubChem CID89356461
Molecular FormulaC28H42NO2P
Molecular Weight455.62 g/mol
Exact Mass455.30
IUPAC Name3-[2-(methoxymethoxy)-3,5-dimethylphenyl]hexan-3-yl-[2-(piperidin-1-ylmethyl)phenyl]phosphane
SMILESCCCC(CC)(Pc1ccccc1CN1CCCCC1)c1cc(C)cc(C)c1OCOC
InChIInChI=1S/C28H42NO2P/c1-6-15-28(7-2,25-19-22(3)18-23(4)27(25)31-21-30-5)32-26-14-10-9-13-24(26)20-29-16-11-8-12-17-29/h9-10,13-14,18-19,32H,6-8,11-12,15-17,20-21H2,1-5H3
InChIKeySAIUDDCTUTUPAE-UHFFFAOYSA-N
XLogP6.68
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[2-[2-[2-(methoxymethoxy)-3,5-dimethylphenyl]pentan-2-ylphosphanyl]phenyl]-N-piperidin-1-ylmethanimine
CID 89356571
1-[2-[3-[2-(methoxymethoxy)-3,5-dimethylphenyl]hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine
CID 89356303
3-(3-methoxy-2-phenylmethoxyphenyl)pentan-3-yl-[2-(piperidin-1-ylmethyl)phenyl]phosphane
CID 71039784
[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]-[2-(piperidin-1-ylmethyl)phenyl]phosphane;[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]-[2-(piperidin-1-ylmethyl)phenyl]phosphane;[2-(methoxymethoxy)-3-methylphenyl]-[4-methyl-2-(piperidin-1-ylmethyl)phenyl]phosphane;[2-(methoxymethoxy)-5-methylphenyl]-[4-methyl-2-(piperidin-1-ylmethyl)phenyl]phosphane;[2-(methoxymethoxy)phenyl]-[4-methyl-2-(piperidin-1-ylmethyl)phenyl]phosphane
CID 159295518
2,4-dimethyl-6-[3-[2-(methylaminomethyl)phenyl]phosphanylhexan-3-yl]phenol
CID 71191937
2-[5-tert-butyl-2-(methoxymethoxy)-3-methylphenyl]pentan-2-yl-(2-methylphenyl)phosphane
CID 88987874
1-[2-[3-[2-(methoxymethoxy)-3-methylphenyl]pentan-3-ylphosphanyl]-5-methylphenyl]-N-methylmethanamine
CID 89214187
2-(3-tert-butyl-5-methyl-2-phenylmethoxyphenyl)butan-2-yl-[4-methyl-2-(piperidin-1-ylmethyl)phenyl]phosphane
CID 71040075
[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-diphenylphosphane
CID 89356515
1-[2-[3-[3,5-ditert-butyl-2-(methoxymethoxy)phenyl]octan-3-ylphosphanyl]-5-methylphenyl]ethanone
CID 89356463
1-[2-[3-(3,5-dimethyl-2-phenylmethoxyphenyl)hexan-3-ylphosphanyl]-3-methylphenyl]-N-phenylethanimine
CID 89356451
2-[2-(methoxymethoxy)phenyl]propan-2-yl-(4-methyl-2-piperidin-1-ylphenyl)phosphane
CID 89214358

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methoxymethoxy)-3,5-dimethylphenyl]hexan-3-yl-[2-(piperidin-1-ylmethyl)phenyl]phosphane?
The IUPAC name of 3-[2-(methoxymethoxy)-3,5-dimethylphenyl]hexan-3-yl-[2-(piperidin-1-ylmethyl)phenyl]phosphane (CID 89356461) is 3-[2-(methoxymethoxy)-3,5-dimethylphenyl]hexan-3-yl-[2-(piperidin-1-ylmethyl)phenyl]phosphane.
What is the SMILES notation for 3-[2-(methoxymethoxy)-3,5-dimethylphenyl]hexan-3-yl-[2-(piperidin-1-ylmethyl)phenyl]phosphane?
The canonical SMILES for 3-[2-(methoxymethoxy)-3,5-dimethylphenyl]hexan-3-yl-[2-(piperidin-1-ylmethyl)phenyl]phosphane is CCCC(CC)(Pc1ccccc1CN1CCCCC1)c1cc(C)cc(C)c1OCOC.
What is the InChIKey of 3-[2-(methoxymethoxy)-3,5-dimethylphenyl]hexan-3-yl-[2-(piperidin-1-ylmethyl)phenyl]phosphane?
The InChIKey is SAIUDDCTUTUPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42NO2P/c1-6-15-28(7-2,25-19-22(3)18-23(4)27(25)31-21-30-5)32-26-14-10-9-13-24(26)20-29-16-11-8-12-17-29/h9-10,13-14,18-19,32H,6-8,11-12,15-17,20-21H2,1-5H3.
What are the key properties of 3-[2-(methoxymethoxy)-3,5-dimethylphenyl]hexan-3-yl-[2-(piperidin-1-ylmethyl)phenyl]phosphane?
3-[2-(methoxymethoxy)-3,5-dimethylphenyl]hexan-3-yl-[2-(piperidin-1-ylmethyl)phenyl]phosphane has a molecular weight of 455.62 g/mol, XLogP of 6.68, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methoxymethoxy)-3,5-dimethylphenyl]hexan-3-yl-[2-(piperidin-1-ylmethyl)phenyl]phosphane is sourced from PubChem (CID 89356461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).