ethene;4-methoxy-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide

C24H29N3O2 — CID 142517519

IUPACethene;4-methoxy-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide
SMILESC/C=C(\C=N/C(NC(=O)c1ccc(OC)cc1)=C(\C)CC)c1ccccn1.C=C
InChIInChI=1S/C22H25N3O2.C2H4/c1-5-16(3)21(24-15-17(6-2)20-9-7-8-14-23-20)25-22(26)18-10-12-19(27-4)13-11-18;1-2/h6-15H,5H2,1-4H3,(H,25,26);1-2H2/b17-6+,21-16-,24-15-;
InChIKeyVTVUAYDLWIJNSO-GSIWVQHXSA-N
MW391.52 g/mol
LogP5.44
Rot. Bonds7

About ethene;4-methoxy-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide

ethene;4-methoxy-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide (PubChem CID 142517519) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is ethene;4-methoxy-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide.

Molecular Properties

Compound Nameethene;4-methoxy-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide
PubChem CID142517519
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Nameethene;4-methoxy-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide
SMILESC/C=C(\C=N/C(NC(=O)c1ccc(OC)cc1)=C(\C)CC)c1ccccn1.C=C
InChIInChI=1S/C22H25N3O2.C2H4/c1-5-16(3)21(24-15-17(6-2)20-9-7-8-14-23-20)25-22(26)18-10-12-19(27-4)13-11-18;1-2/h6-15H,5H2,1-4H3,(H,25,26);1-2H2/b17-6+,21-16-,24-15-;
InChIKeyVTVUAYDLWIJNSO-GSIWVQHXSA-N
XLogP5.44
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;4-methoxy-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide?
The IUPAC name of ethene;4-methoxy-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide (CID 142517519) is ethene;4-methoxy-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide.
What is the SMILES notation for ethene;4-methoxy-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide?
The canonical SMILES for ethene;4-methoxy-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide is C/C=C(\C=N/C(NC(=O)c1ccc(OC)cc1)=C(\C)CC)c1ccccn1.C=C.
What is the InChIKey of ethene;4-methoxy-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide?
The InChIKey is VTVUAYDLWIJNSO-GSIWVQHXSA-N. The full InChI is InChI=1S/C22H25N3O2.C2H4/c1-5-16(3)21(24-15-17(6-2)20-9-7-8-14-23-20)25-22(26)18-10-12-19(27-4)13-11-18;1-2/h6-15H,5H2,1-4H3,(H,25,26);1-2H2/b17-6+,21-16-,24-15-;.
What are the key properties of ethene;4-methoxy-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide?
ethene;4-methoxy-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide has a molecular weight of 391.52 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;4-methoxy-N-[(E)-2-methyl-1-[(Z)-[(Z)-2-pyridin-2-ylbut-2-enylidene]amino]but-1-enyl]benzamide is sourced from PubChem (CID 142517519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).