[[2-[[[hydroxy(methyl)phosphoryl]-(2-hydroxyphenyl)methyl]amino]ethylamino]-(2-hydroxyphenyl)methyl]-methylphosphinic acid

C18H26N2O6P2 — CID 23422856

IUPAC[[2-[[[hydroxy(methyl)phosphoryl]-(2-hydroxyphenyl)methyl]amino]ethylamino]-(2-hydroxyphenyl)methyl]-methylphosphinic acid
SMILESCP(=O)(O)C(NCCNC(c1ccccc1O)P(C)(=O)O)c1ccccc1O
InChIInChI=1S/C18H26N2O6P2/c1-27(23,24)17(13-7-3-5-9-15(13)21)19-11-12-20-18(28(2,25)26)14-8-4-6-10-16(14)22/h3-10,17-22H,11-12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyKIIKWJXXKCWZIZ-UHFFFAOYSA-N
MW428.36 g/mol
LogP2.77
Rot. Bonds9

About [[2-[[[hydroxy(methyl)phosphoryl]-(2-hydroxyphenyl)methyl]amino]ethylamino]-(2-hydroxyphenyl)methyl]-methylphosphinic acid

[[2-[[[hydroxy(methyl)phosphoryl]-(2-hydroxyphenyl)methyl]amino]ethylamino]-(2-hydroxyphenyl)methyl]-methylphosphinic acid (PubChem CID 23422856) has the molecular formula C18H26N2O6P2 and a molecular weight of 428.36 g/mol. Its IUPAC name is [[2-[[[hydroxy(methyl)phosphoryl]-(2-hydroxyphenyl)methyl]amino]ethylamino]-(2-hydroxyphenyl)methyl]-methylphosphinic acid.

Molecular Properties

Compound Name[[2-[[[hydroxy(methyl)phosphoryl]-(2-hydroxyphenyl)methyl]amino]ethylamino]-(2-hydroxyphenyl)methyl]-methylphosphinic acid
PubChem CID23422856
Molecular FormulaC18H26N2O6P2
Molecular Weight428.36 g/mol
Exact Mass428.13
IUPAC Name[[2-[[[hydroxy(methyl)phosphoryl]-(2-hydroxyphenyl)methyl]amino]ethylamino]-(2-hydroxyphenyl)methyl]-methylphosphinic acid
SMILESCP(=O)(O)C(NCCNC(c1ccccc1O)P(C)(=O)O)c1ccccc1O
InChIInChI=1S/C18H26N2O6P2/c1-27(23,24)17(13-7-3-5-9-15(13)21)19-11-12-20-18(28(2,25)26)14-8-4-6-10-16(14)22/h3-10,17-22H,11-12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyKIIKWJXXKCWZIZ-UHFFFAOYSA-N
XLogP2.77
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 52.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyphenyl)ethylphosphonic acid
CID 165144464
2-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 14432
2-[(1R)-2-dimethoxyphosphoryl-1-hydroxyethyl]phenol
CID 102595355
sodium 2-[[[ethoxy(hydroxy)phosphoryl]-(2-hydroxyphenyl)methyl]amino]acetate
CID 57380427
2-[anilino-di(propan-2-yloxy)phosphorylmethyl]phenol
CID 2833853
ethyl 2-(2-hydroxyphenyl)-2-(propylamino)acetate
CID 116684887
2-butan-2-ylphenol;formaldehyde
CID 66765994
2-[[2-[[(R)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]amino]ethylamino]-pyridin-2-ylmethyl]phenol
CID 145259803
2-(2-hydroxyphenyl)-2-(2-methoxyethylamino)acetamide
CID 116684995
3-[2-[1-(2-hydroxyphenyl)ethylamino]ethyl]-1,1-dimethylurea
CID 83116843
2-[2-[[2-amino-1-(2-hydroxyphenyl)-2-oxoethyl]amino]ethylamino]-2-(2-hydroxyphenyl)acetic acid
CID 71300819
cobalt;bis(2-[propylamino-(2-propylhydrazinyl)methyl]phenol)
CID 88606230

Frequently Asked Questions

What is the IUPAC name of [[2-[[[hydroxy(methyl)phosphoryl]-(2-hydroxyphenyl)methyl]amino]ethylamino]-(2-hydroxyphenyl)methyl]-methylphosphinic acid?
The IUPAC name of [[2-[[[hydroxy(methyl)phosphoryl]-(2-hydroxyphenyl)methyl]amino]ethylamino]-(2-hydroxyphenyl)methyl]-methylphosphinic acid (CID 23422856) is [[2-[[[hydroxy(methyl)phosphoryl]-(2-hydroxyphenyl)methyl]amino]ethylamino]-(2-hydroxyphenyl)methyl]-methylphosphinic acid.
What is the SMILES notation for [[2-[[[hydroxy(methyl)phosphoryl]-(2-hydroxyphenyl)methyl]amino]ethylamino]-(2-hydroxyphenyl)methyl]-methylphosphinic acid?
The canonical SMILES for [[2-[[[hydroxy(methyl)phosphoryl]-(2-hydroxyphenyl)methyl]amino]ethylamino]-(2-hydroxyphenyl)methyl]-methylphosphinic acid is CP(=O)(O)C(NCCNC(c1ccccc1O)P(C)(=O)O)c1ccccc1O.
What is the InChIKey of [[2-[[[hydroxy(methyl)phosphoryl]-(2-hydroxyphenyl)methyl]amino]ethylamino]-(2-hydroxyphenyl)methyl]-methylphosphinic acid?
The InChIKey is KIIKWJXXKCWZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6P2/c1-27(23,24)17(13-7-3-5-9-15(13)21)19-11-12-20-18(28(2,25)26)14-8-4-6-10-16(14)22/h3-10,17-22H,11-12H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of [[2-[[[hydroxy(methyl)phosphoryl]-(2-hydroxyphenyl)methyl]amino]ethylamino]-(2-hydroxyphenyl)methyl]-methylphosphinic acid?
[[2-[[[hydroxy(methyl)phosphoryl]-(2-hydroxyphenyl)methyl]amino]ethylamino]-(2-hydroxyphenyl)methyl]-methylphosphinic acid has a molecular weight of 428.36 g/mol, XLogP of 2.77, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[[hydroxy(methyl)phosphoryl]-(2-hydroxyphenyl)methyl]amino]ethylamino]-(2-hydroxyphenyl)methyl]-methylphosphinic acid is sourced from PubChem (CID 23422856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).