(Z,Z)-N-[1-[2-(1-azacyclohepta-2,5,6-trien-1-yl)ethoxy]ethenyl]-2-pyridin-2-ylbut-2-en-1-imine

C19H21N3O — CID 142517423

IUPAC(Z,Z)-N-[1-[2-(1-azacyclohepta-2,5,6-trien-1-yl)ethoxy]ethenyl]-2-pyridin-2-ylbut-2-en-1-imine
SMILESC=C(/N=C\C(=C/C)c1ccccn1)OCCN1C=C=CCC=C1
InChIInChI=1S/C19H21N3O/c1-3-18(19-10-6-7-11-20-19)16-21-17(2)23-15-14-22-12-8-4-5-9-13-22/h3-4,6-7,9-13,16H,2,5,14-15H2,1H3/b18-3+,21-16-
InChIKeyCYCOAECZOLURDV-VKUNKSRJSA-N
MW307.40 g/mol
LogP3.93
Rot. Bonds7

About (Z,Z)-N-[1-[2-(1-azacyclohepta-2,5,6-trien-1-yl)ethoxy]ethenyl]-2-pyridin-2-ylbut-2-en-1-imine

(Z,Z)-N-[1-[2-(1-azacyclohepta-2,5,6-trien-1-yl)ethoxy]ethenyl]-2-pyridin-2-ylbut-2-en-1-imine (PubChem CID 142517423) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is (Z,Z)-N-[1-[2-(1-azacyclohepta-2,5,6-trien-1-yl)ethoxy]ethenyl]-2-pyridin-2-ylbut-2-en-1-imine.

Molecular Properties

Compound Name(Z,Z)-N-[1-[2-(1-azacyclohepta-2,5,6-trien-1-yl)ethoxy]ethenyl]-2-pyridin-2-ylbut-2-en-1-imine
PubChem CID142517423
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name(Z,Z)-N-[1-[2-(1-azacyclohepta-2,5,6-trien-1-yl)ethoxy]ethenyl]-2-pyridin-2-ylbut-2-en-1-imine
SMILESC=C(/N=C\C(=C/C)c1ccccn1)OCCN1C=C=CCC=C1
InChIInChI=1S/C19H21N3O/c1-3-18(19-10-6-7-11-20-19)16-21-17(2)23-15-14-22-12-8-4-5-9-13-22/h3-4,6-7,9-13,16H,2,5,14-15H2,1H3/b18-3+,21-16-
InChIKeyCYCOAECZOLURDV-VKUNKSRJSA-N
XLogP3.93
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,Z)-N-[1-[2-(1-azacyclohepta-2,5,6-trien-1-yl)ethoxy]ethenyl]-2-pyridin-2-ylbut-2-en-1-imine?
The IUPAC name of (Z,Z)-N-[1-[2-(1-azacyclohepta-2,5,6-trien-1-yl)ethoxy]ethenyl]-2-pyridin-2-ylbut-2-en-1-imine (CID 142517423) is (Z,Z)-N-[1-[2-(1-azacyclohepta-2,5,6-trien-1-yl)ethoxy]ethenyl]-2-pyridin-2-ylbut-2-en-1-imine.
What is the SMILES notation for (Z,Z)-N-[1-[2-(1-azacyclohepta-2,5,6-trien-1-yl)ethoxy]ethenyl]-2-pyridin-2-ylbut-2-en-1-imine?
The canonical SMILES for (Z,Z)-N-[1-[2-(1-azacyclohepta-2,5,6-trien-1-yl)ethoxy]ethenyl]-2-pyridin-2-ylbut-2-en-1-imine is C=C(/N=C\C(=C/C)c1ccccn1)OCCN1C=C=CCC=C1.
What is the InChIKey of (Z,Z)-N-[1-[2-(1-azacyclohepta-2,5,6-trien-1-yl)ethoxy]ethenyl]-2-pyridin-2-ylbut-2-en-1-imine?
The InChIKey is CYCOAECZOLURDV-VKUNKSRJSA-N. The full InChI is InChI=1S/C19H21N3O/c1-3-18(19-10-6-7-11-20-19)16-21-17(2)23-15-14-22-12-8-4-5-9-13-22/h3-4,6-7,9-13,16H,2,5,14-15H2,1H3/b18-3+,21-16-.
What are the key properties of (Z,Z)-N-[1-[2-(1-azacyclohepta-2,5,6-trien-1-yl)ethoxy]ethenyl]-2-pyridin-2-ylbut-2-en-1-imine?
(Z,Z)-N-[1-[2-(1-azacyclohepta-2,5,6-trien-1-yl)ethoxy]ethenyl]-2-pyridin-2-ylbut-2-en-1-imine has a molecular weight of 307.40 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,Z)-N-[1-[2-(1-azacyclohepta-2,5,6-trien-1-yl)ethoxy]ethenyl]-2-pyridin-2-ylbut-2-en-1-imine is sourced from PubChem (CID 142517423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).