1-[4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-2-ethylphenyl]ethanone

C22H21N3O2 — CID 174251684

IUPAC1-[4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-2-ethylphenyl]ethanone
SMILES[H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(C)=O)c(CC)c3)c2)cc1N
InChIInChI=1S/C22H21N3O2/c1-3-15-10-16(5-7-20(15)14(2)26)22-12-19(8-9-25-22)27-18-6-4-17(13-23)21(24)11-18/h4-13,23H,3,24H2,1-2H3/b23-13+
InChIKeyKASSYYUEWJBBPT-YDZHTSKRSA-N
MW359.43 g/mol
LogP4.89
Rot. Bonds6

About 1-[4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-2-ethylphenyl]ethanone

1-[4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-2-ethylphenyl]ethanone (PubChem CID 174251684) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-2-ethylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-2-ethylphenyl]ethanone
PubChem CID174251684
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name1-[4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-2-ethylphenyl]ethanone
SMILES[H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(C)=O)c(CC)c3)c2)cc1N
InChIInChI=1S/C22H21N3O2/c1-3-15-10-16(5-7-20(15)14(2)26)22-12-19(8-9-25-22)27-18-6-4-17(13-23)21(24)11-18/h4-13,23H,3,24H2,1-2H3/b23-13+
InChIKeyKASSYYUEWJBBPT-YDZHTSKRSA-N
XLogP4.89
TPSA89.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-2-ethylphenyl]ethanone?
The IUPAC name of 1-[4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-2-ethylphenyl]ethanone (CID 174251684) is 1-[4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-2-ethylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-2-ethylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-2-ethylphenyl]ethanone is [H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(C)=O)c(CC)c3)c2)cc1N.
What is the InChIKey of 1-[4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-2-ethylphenyl]ethanone?
The InChIKey is KASSYYUEWJBBPT-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-3-15-10-16(5-7-20(15)14(2)26)22-12-19(8-9-25-22)27-18-6-4-17(13-23)21(24)11-18/h4-13,23H,3,24H2,1-2H3/b23-13+.
What are the key properties of 1-[4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-2-ethylphenyl]ethanone?
1-[4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-2-ethylphenyl]ethanone has a molecular weight of 359.43 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-amino-4-methanimidoylphenoxy)-2-pyridinyl]-2-ethylphenyl]ethanone is sourced from PubChem (CID 174251684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).