5-(6-dimethylphosphoryl-3-pyridinyl)-1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]benzimidazol-2-amine

C30H31N4O4P — CID 118009775

IUPAC5-(6-dimethylphosphoryl-3-pyridinyl)-1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]benzimidazol-2-amine
SMILESCOc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5ccc(P(C)(C)=O)nc5)ccc43)cc2OC)cc1
InChIInChI=1S/C30H31N4O4P/c1-36-24-10-5-20(6-11-24)19-38-27-13-7-21(15-28(27)37-2)18-34-26-12-8-22(16-25(26)33-30(34)31)23-9-14-29(32-17-23)39(3,4)35/h5-17H,18-19H2,1-4H3,(H2,31,33)
InChIKeyZQGBDVIGTTVIFV-UHFFFAOYSA-N
MW542.58 g/mol
LogP5.57
Rot. Bonds9

About 5-(6-dimethylphosphoryl-3-pyridinyl)-1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]benzimidazol-2-amine

5-(6-dimethylphosphoryl-3-pyridinyl)-1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]benzimidazol-2-amine (PubChem CID 118009775) has the molecular formula C30H31N4O4P and a molecular weight of 542.58 g/mol. Its IUPAC name is 5-(6-dimethylphosphoryl-3-pyridinyl)-1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]benzimidazol-2-amine.

Molecular Properties

Compound Name5-(6-dimethylphosphoryl-3-pyridinyl)-1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]benzimidazol-2-amine
PubChem CID118009775
Molecular FormulaC30H31N4O4P
Molecular Weight542.58 g/mol
Exact Mass542.21
IUPAC Name5-(6-dimethylphosphoryl-3-pyridinyl)-1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]benzimidazol-2-amine
SMILESCOc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5ccc(P(C)(C)=O)nc5)ccc43)cc2OC)cc1
InChIInChI=1S/C30H31N4O4P/c1-36-24-10-5-20(6-11-24)19-38-27-13-7-21(15-28(27)37-2)18-34-26-12-8-22(16-25(26)33-30(34)31)23-9-14-29(32-17-23)39(3,4)35/h5-17H,18-19H2,1-4H3,(H2,31,33)
InChIKeyZQGBDVIGTTVIFV-UHFFFAOYSA-N
XLogP5.57
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-dimethylphosphoryl-3-pyridinyl)-1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]benzimidazol-2-amine?
The IUPAC name of 5-(6-dimethylphosphoryl-3-pyridinyl)-1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]benzimidazol-2-amine (CID 118009775) is 5-(6-dimethylphosphoryl-3-pyridinyl)-1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]benzimidazol-2-amine.
What is the SMILES notation for 5-(6-dimethylphosphoryl-3-pyridinyl)-1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]benzimidazol-2-amine?
The canonical SMILES for 5-(6-dimethylphosphoryl-3-pyridinyl)-1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]benzimidazol-2-amine is COc1ccc(COc2ccc(Cn3c(N)nc4cc(-c5ccc(P(C)(C)=O)nc5)ccc43)cc2OC)cc1.
What is the InChIKey of 5-(6-dimethylphosphoryl-3-pyridinyl)-1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]benzimidazol-2-amine?
The InChIKey is ZQGBDVIGTTVIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N4O4P/c1-36-24-10-5-20(6-11-24)19-38-27-13-7-21(15-28(27)37-2)18-34-26-12-8-22(16-25(26)33-30(34)31)23-9-14-29(32-17-23)39(3,4)35/h5-17H,18-19H2,1-4H3,(H2,31,33).
What are the key properties of 5-(6-dimethylphosphoryl-3-pyridinyl)-1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]benzimidazol-2-amine?
5-(6-dimethylphosphoryl-3-pyridinyl)-1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]benzimidazol-2-amine has a molecular weight of 542.58 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-dimethylphosphoryl-3-pyridinyl)-1-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]benzimidazol-2-amine is sourced from PubChem (CID 118009775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).