[[[4-(4-cyclobutyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid

C16H20N2O7P2 — CID 57384503

IUPAC[[[4-(4-cyclobutyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cc(-c2ccc(OC3CCC3)cc2)ccn1)P(=O)(O)O
InChIInChI=1S/C16H20N2O7P2/c19-26(20,21)16(27(22,23)24)18-15-10-12(8-9-17-15)11-4-6-14(7-5-11)25-13-2-1-3-13/h4-10,13,16H,1-3H2,(H,17,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyKOTCUKJFDSXHNS-UHFFFAOYSA-N
MW414.29 g/mol
LogP2.73
Rot. Bonds7

About [[[4-(4-cyclobutyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid

[[[4-(4-cyclobutyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 57384503) has the molecular formula C16H20N2O7P2 and a molecular weight of 414.29 g/mol. Its IUPAC name is [[[4-(4-cyclobutyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[4-(4-cyclobutyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
PubChem CID57384503
Molecular FormulaC16H20N2O7P2
Molecular Weight414.29 g/mol
Exact Mass414.07
IUPAC Name[[[4-(4-cyclobutyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cc(-c2ccc(OC3CCC3)cc2)ccn1)P(=O)(O)O
InChIInChI=1S/C16H20N2O7P2/c19-26(20,21)16(27(22,23)24)18-15-10-12(8-9-17-15)11-4-6-14(7-5-11)25-13-2-1-3-13/h4-10,13,16H,1-3H2,(H,17,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyKOTCUKJFDSXHNS-UHFFFAOYSA-N
XLogP2.73
TPSA149.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[[4-(4-cyclobutyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[4-(4-cyclobutyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid (CID 57384503) is [[[4-(4-cyclobutyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[4-(4-cyclobutyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[4-(4-cyclobutyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1cc(-c2ccc(OC3CCC3)cc2)ccn1)P(=O)(O)O.
What is the InChIKey of [[[4-(4-cyclobutyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The InChIKey is KOTCUKJFDSXHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O7P2/c19-26(20,21)16(27(22,23)24)18-15-10-12(8-9-17-15)11-4-6-14(7-5-11)25-13-2-1-3-13/h4-10,13,16H,1-3H2,(H,17,18)(H2,19,20,21)(H2,22,23,24).
What are the key properties of [[[4-(4-cyclobutyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
[[[4-(4-cyclobutyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 414.29 g/mol, XLogP of 2.73, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-(4-cyclobutyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 57384503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).