2-[[10-(dimethylphosphorylmethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]methyl]phenol

C20H35N4O2P — CID 18740627

IUPAC2-[[10-(dimethylphosphorylmethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]methyl]phenol
SMILESCP(C)(=O)CN1CCN2CCN(CCN(Cc3ccccc3O)CC2)CC1
InChIInChI=1S/C20H35N4O2P/c1-27(2,26)18-24-15-11-21-7-8-22(12-16-24)10-14-23(13-9-21)17-19-5-3-4-6-20(19)25/h3-6,25H,7-18H2,1-2H3
InChIKeyRECQKNRGOMSMED-UHFFFAOYSA-N
MW394.50 g/mol
LogP1.71
Rot. Bonds4

About 2-[[10-(dimethylphosphorylmethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]methyl]phenol

2-[[10-(dimethylphosphorylmethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]methyl]phenol (PubChem CID 18740627) has the molecular formula C20H35N4O2P and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[[10-(dimethylphosphorylmethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[10-(dimethylphosphorylmethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]methyl]phenol
PubChem CID18740627
Molecular FormulaC20H35N4O2P
Molecular Weight394.50 g/mol
Exact Mass394.25
IUPAC Name2-[[10-(dimethylphosphorylmethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]methyl]phenol
SMILESCP(C)(=O)CN1CCN2CCN(CCN(Cc3ccccc3O)CC2)CC1
InChIInChI=1S/C20H35N4O2P/c1-27(2,26)18-24-15-11-21-7-8-22(12-16-24)10-14-23(13-9-21)17-19-5-3-4-6-20(19)25/h3-6,25H,7-18H2,1-2H3
InChIKeyRECQKNRGOMSMED-UHFFFAOYSA-N
XLogP1.71
TPSA50.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[10-(dimethylphosphorylmethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]methyl]phenol?
The IUPAC name of 2-[[10-(dimethylphosphorylmethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]methyl]phenol (CID 18740627) is 2-[[10-(dimethylphosphorylmethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]methyl]phenol.
What is the SMILES notation for 2-[[10-(dimethylphosphorylmethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]methyl]phenol?
The canonical SMILES for 2-[[10-(dimethylphosphorylmethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]methyl]phenol is CP(C)(=O)CN1CCN2CCN(CCN(Cc3ccccc3O)CC2)CC1.
What is the InChIKey of 2-[[10-(dimethylphosphorylmethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]methyl]phenol?
The InChIKey is RECQKNRGOMSMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N4O2P/c1-27(2,26)18-24-15-11-21-7-8-22(12-16-24)10-14-23(13-9-21)17-19-5-3-4-6-20(19)25/h3-6,25H,7-18H2,1-2H3.
What are the key properties of 2-[[10-(dimethylphosphorylmethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]methyl]phenol?
2-[[10-(dimethylphosphorylmethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]methyl]phenol has a molecular weight of 394.50 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-(dimethylphosphorylmethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]methyl]phenol is sourced from PubChem (CID 18740627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).