4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-N,N-dimethylaniline

C21H22N2O — CID 90716671

IUPAC4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-N,N-dimethylaniline
SMILESCCN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccco2)C=C1
InChIInChI=1S/C21H22N2O/c1-4-22-18-11-7-16(8-12-18)21(20-6-5-15-24-20)17-9-13-19(14-10-17)23(2)3/h5-15H,4H2,1-3H3/b21-16-,22-18-
InChIKeyPHGPDJJPWZNNDC-LCKPMVDNSA-N
MW318.42 g/mol
LogP4.73
Rot. Bonds4

About 4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-N,N-dimethylaniline

4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-N,N-dimethylaniline (PubChem CID 90716671) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-N,N-dimethylaniline
PubChem CID90716671
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-N,N-dimethylaniline
SMILESCCN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccco2)C=C1
InChIInChI=1S/C21H22N2O/c1-4-22-18-11-7-16(8-12-18)21(20-6-5-15-24-20)17-9-13-19(14-10-17)23(2)3/h5-15H,4H2,1-3H3/b21-16-,22-18-
InChIKeyPHGPDJJPWZNNDC-LCKPMVDNSA-N
XLogP4.73
TPSA28.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.73
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)-(furan-2-yl)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-N,N-dimethylaniline (CID 90716671) is 4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-N,N-dimethylaniline is CCN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccco2)C=C1.
What is the InChIKey of 4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-N,N-dimethylaniline?
The InChIKey is PHGPDJJPWZNNDC-LCKPMVDNSA-N. The full InChI is InChI=1S/C21H22N2O/c1-4-22-18-11-7-16(8-12-18)21(20-6-5-15-24-20)17-9-13-19(14-10-17)23(2)3/h5-15H,4H2,1-3H3/b21-16-,22-18-.
What are the key properties of 4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-N,N-dimethylaniline?
4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(furan-2-yl)methyl]-N,N-dimethylaniline has a molecular weight of 318.42 g/mol, XLogP of 4.73, 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)-(furan-2-yl)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 90716671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).