2-[5-(4-aminophenyl)-2-pyridinyl]-1-[2-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]guanidine

C22H22N6O3 — CID 123421695

IUPAC2-[5-(4-aminophenyl)-2-pyridinyl]-1-[2-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]guanidine
SMILESCOc1cc(N2CCOC2=O)ccc1N/C(N)=N/c1ccc(-c2ccc(N)cc2)cn1
InChIInChI=1S/C22H22N6O3/c1-30-19-12-17(28-10-11-31-22(28)29)7-8-18(19)26-21(24)27-20-9-4-15(13-25-20)14-2-5-16(23)6-3-14/h2-9,12-13H,10-11,23H2,1H3,(H3,24,25,26,27)
InChIKeyZSUQCKLWTRJLIZ-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.35
Rot. Bonds5

About 2-[5-(4-aminophenyl)-2-pyridinyl]-1-[2-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]guanidine

2-[5-(4-aminophenyl)-2-pyridinyl]-1-[2-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]guanidine (PubChem CID 123421695) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[5-(4-aminophenyl)-2-pyridinyl]-1-[2-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]guanidine.

Molecular Properties

Compound Name2-[5-(4-aminophenyl)-2-pyridinyl]-1-[2-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]guanidine
PubChem CID123421695
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2-[5-(4-aminophenyl)-2-pyridinyl]-1-[2-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]guanidine
SMILESCOc1cc(N2CCOC2=O)ccc1N/C(N)=N/c1ccc(-c2ccc(N)cc2)cn1
InChIInChI=1S/C22H22N6O3/c1-30-19-12-17(28-10-11-31-22(28)29)7-8-18(19)26-21(24)27-20-9-4-15(13-25-20)14-2-5-16(23)6-3-14/h2-9,12-13H,10-11,23H2,1H3,(H3,24,25,26,27)
InChIKeyZSUQCKLWTRJLIZ-UHFFFAOYSA-N
XLogP3.35
TPSA128.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-aminophenyl)-2-pyridinyl]-1-[2-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]guanidine?
The IUPAC name of 2-[5-(4-aminophenyl)-2-pyridinyl]-1-[2-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]guanidine (CID 123421695) is 2-[5-(4-aminophenyl)-2-pyridinyl]-1-[2-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]guanidine.
What is the SMILES notation for 2-[5-(4-aminophenyl)-2-pyridinyl]-1-[2-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]guanidine?
The canonical SMILES for 2-[5-(4-aminophenyl)-2-pyridinyl]-1-[2-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]guanidine is COc1cc(N2CCOC2=O)ccc1N/C(N)=N/c1ccc(-c2ccc(N)cc2)cn1.
What is the InChIKey of 2-[5-(4-aminophenyl)-2-pyridinyl]-1-[2-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]guanidine?
The InChIKey is ZSUQCKLWTRJLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-30-19-12-17(28-10-11-31-22(28)29)7-8-18(19)26-21(24)27-20-9-4-15(13-25-20)14-2-5-16(23)6-3-14/h2-9,12-13H,10-11,23H2,1H3,(H3,24,25,26,27).
What are the key properties of 2-[5-(4-aminophenyl)-2-pyridinyl]-1-[2-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]guanidine?
2-[5-(4-aminophenyl)-2-pyridinyl]-1-[2-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]guanidine has a molecular weight of 418.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-aminophenyl)-2-pyridinyl]-1-[2-methoxy-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]guanidine is sourced from PubChem (CID 123421695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).