4-methoxy-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzonitrile

C23H22N4O2 — CID 71540728

IUPAC4-methoxy-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C23H22N4O2/c1-28-22-7-2-17(16-24)14-21(22)18-8-9-25-23(15-18)26-19-3-5-20(6-4-19)27-10-12-29-13-11-27/h2-9,14-15H,10-13H2,1H3,(H,25,26)
InChIKeyFOWKPAQNTXMWQQ-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.21
Rot. Bonds5

About 4-methoxy-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzonitrile

4-methoxy-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzonitrile (PubChem CID 71540728) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-methoxy-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzonitrile
PubChem CID71540728
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name4-methoxy-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C23H22N4O2/c1-28-22-7-2-17(16-24)14-21(22)18-8-9-25-23(15-18)26-19-3-5-20(6-4-19)27-10-12-29-13-11-27/h2-9,14-15H,10-13H2,1H3,(H,25,26)
InChIKeyFOWKPAQNTXMWQQ-UHFFFAOYSA-N
XLogP4.21
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzonitrile (CID 71540728) is 4-methoxy-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzonitrile is COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of 4-methoxy-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzonitrile?
The InChIKey is FOWKPAQNTXMWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-28-22-7-2-17(16-24)14-21(22)18-8-9-25-23(15-18)26-19-3-5-20(6-4-19)27-10-12-29-13-11-27/h2-9,14-15H,10-13H2,1H3,(H,25,26).
What are the key properties of 4-methoxy-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzonitrile?
4-methoxy-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzonitrile has a molecular weight of 386.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]benzonitrile is sourced from PubChem (CID 71540728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).