4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-pyridin-3-ylmethyl]-N,N-dimethylaniline

C22H23N3 — CID 90979931

IUPAC4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-pyridin-3-ylmethyl]-N,N-dimethylaniline
SMILESCCN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2cccnc2)C=C1
InChIInChI=1S/C22H23N3/c1-4-24-20-11-7-17(8-12-20)22(19-6-5-15-23-16-19)18-9-13-21(14-10-18)25(2)3/h5-16H,4H2,1-3H3/b22-17-,24-20-
InChIKeyLNNRSXMBMKZGFC-SWXFWFCESA-N
MW329.45 g/mol
LogP4.54
Rot. Bonds4

About 4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-pyridin-3-ylmethyl]-N,N-dimethylaniline

4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-pyridin-3-ylmethyl]-N,N-dimethylaniline (PubChem CID 90979931) has the molecular formula C22H23N3 and a molecular weight of 329.45 g/mol. Its IUPAC name is 4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-pyridin-3-ylmethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-pyridin-3-ylmethyl]-N,N-dimethylaniline
PubChem CID90979931
Molecular FormulaC22H23N3
Molecular Weight329.45 g/mol
Exact Mass329.19
IUPAC Name4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-pyridin-3-ylmethyl]-N,N-dimethylaniline
SMILESCCN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2cccnc2)C=C1
InChIInChI=1S/C22H23N3/c1-4-24-20-11-7-17(8-12-20)22(19-6-5-15-23-16-19)18-9-13-21(14-10-18)25(2)3/h5-16H,4H2,1-3H3/b22-17-,24-20-
InChIKeyLNNRSXMBMKZGFC-SWXFWFCESA-N
XLogP4.54
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-pyridin-3-ylmethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-pyridin-3-ylmethyl]-N,N-dimethylaniline (CID 90979931) is 4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-pyridin-3-ylmethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-pyridin-3-ylmethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-pyridin-3-ylmethyl]-N,N-dimethylaniline is CCN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2cccnc2)C=C1.
What is the InChIKey of 4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-pyridin-3-ylmethyl]-N,N-dimethylaniline?
The InChIKey is LNNRSXMBMKZGFC-SWXFWFCESA-N. The full InChI is InChI=1S/C22H23N3/c1-4-24-20-11-7-17(8-12-20)22(19-6-5-15-23-16-19)18-9-13-21(14-10-18)25(2)3/h5-16H,4H2,1-3H3/b22-17-,24-20-.
What are the key properties of 4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-pyridin-3-ylmethyl]-N,N-dimethylaniline?
4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-pyridin-3-ylmethyl]-N,N-dimethylaniline has a molecular weight of 329.45 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-pyridin-3-ylmethyl]-N,N-dimethylaniline is sourced from PubChem (CID 90979931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).