[2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid

C22H33N2O4P — CID 141059145

IUPAC[2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid
SMILESCOc1c(C(C)(C)C)cc(C(CP(=O)(O)O)Nc2cccnc2)cc1C(C)(C)C
InChIInChI=1S/C22H33N2O4P/c1-21(2,3)17-11-15(12-18(20(17)28-7)22(4,5)6)19(14-29(25,26)27)24-16-9-8-10-23-13-16/h8-13,19,24H,14H2,1-7H3,(H2,25,26,27)
InChIKeyBGKAJZSMNFZOGO-UHFFFAOYSA-N
MW420.49 g/mol
LogP5.02
Rot. Bonds6

About [2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid

[2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid (PubChem CID 141059145) has the molecular formula C22H33N2O4P and a molecular weight of 420.49 g/mol. Its IUPAC name is [2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid
PubChem CID141059145
Molecular FormulaC22H33N2O4P
Molecular Weight420.49 g/mol
Exact Mass420.22
IUPAC Name[2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid
SMILESCOc1c(C(C)(C)C)cc(C(CP(=O)(O)O)Nc2cccnc2)cc1C(C)(C)C
InChIInChI=1S/C22H33N2O4P/c1-21(2,3)17-11-15(12-18(20(17)28-7)22(4,5)6)19(14-29(25,26)27)24-16-9-8-10-23-13-16/h8-13,19,24H,14H2,1-7H3,(H2,25,26,27)
InChIKeyBGKAJZSMNFZOGO-UHFFFAOYSA-N
XLogP5.02
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid?
The IUPAC name of [2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid (CID 141059145) is [2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid.
What is the SMILES notation for [2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid?
The canonical SMILES for [2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid is COc1c(C(C)(C)C)cc(C(CP(=O)(O)O)Nc2cccnc2)cc1C(C)(C)C.
What is the InChIKey of [2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid?
The InChIKey is BGKAJZSMNFZOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N2O4P/c1-21(2,3)17-11-15(12-18(20(17)28-7)22(4,5)6)19(14-29(25,26)27)24-16-9-8-10-23-13-16/h8-13,19,24H,14H2,1-7H3,(H2,25,26,27).
What are the key properties of [2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid?
[2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid has a molecular weight of 420.49 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-ditert-butyl-4-methoxyphenyl)-2-(pyridin-3-ylamino)ethyl]phosphonic acid is sourced from PubChem (CID 141059145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).