2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid

C22H21N3O4 — CID 21221330

IUPAC2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCCON=C(c2cccnc2)c2cccnc2)c1
InChIInChI=1S/C22H21N3O4/c26-21(27)16-28-20-9-1-5-17(13-20)6-4-12-29-25-22(18-7-2-10-23-14-18)19-8-3-11-24-15-19/h1-3,5,7-11,13-15H,4,6,12,16H2,(H,26,27)
InChIKeyRSPPCVMBVYAULQ-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.34
Rot. Bonds10

About 2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid

2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid (PubChem CID 21221330) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid
PubChem CID21221330
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CCCON=C(c2cccnc2)c2cccnc2)c1
InChIInChI=1S/C22H21N3O4/c26-21(27)16-28-20-9-1-5-17(13-20)6-4-12-29-25-22(18-7-2-10-23-14-18)19-8-3-11-24-15-19/h1-3,5,7-11,13-15H,4,6,12,16H2,(H,26,27)
InChIKeyRSPPCVMBVYAULQ-UHFFFAOYSA-N
XLogP3.34
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-[[phenyl(pyridin-3-yl)methylidene]amino]oxypropyl]phenoxy]acetic acid
CID 54181595
5-[3-(pyridin-3-ylmethoxy)phenyl]pentanoic acid
CID 139922006
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
2-[3-(14-iodotetradecyl)phenoxy]acetic acid
CID 118534007
1-(3,4-dimethoxyphenyl)-N-(2-phenylethoxy)-1-pyridin-3-ylmethanimine
CID 173361338
2-[3-(4-trityloxybutyl)phenoxy]acetic acid
CID 21221283
4-[3-(pyridine-3-carbonyl)phenyl]butanoic acid
CID 18462017
4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid
CID 57013169
5-[3-(pyridin-2-ylmethoxy)phenyl]pentanoic acid
CID 139922111
2-[3-[3-(4-hydroxy-3-methoxyphenyl)propyl]phenoxy]acetic acid
CID 156719126
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid (CID 21221330) is 2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid is O=C(O)COc1cccc(CCCON=C(c2cccnc2)c2cccnc2)c1.
What is the InChIKey of 2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid?
The InChIKey is RSPPCVMBVYAULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-21(27)16-28-20-9-1-5-17(13-20)6-4-12-29-25-22(18-7-2-10-23-14-18)19-8-3-11-24-15-19/h1-3,5,7-11,13-15H,4,6,12,16H2,(H,26,27).
What are the key properties of 2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid?
2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid has a molecular weight of 391.43 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(dipyridin-3-ylmethylideneamino)oxypropyl]phenoxy]acetic acid is sourced from PubChem (CID 21221330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).