2-[4-[[3,5-diethyl-4-(2-oxoethylideneamino)phenyl]methyl]-2,6-diethylphenyl]iminoacetaldehyde

C25H30N2O2 — CID 18714340

IUPAC2-[4-[[3,5-diethyl-4-(2-oxoethylideneamino)phenyl]methyl]-2,6-diethylphenyl]iminoacetaldehyde
SMILESCCc1cc(Cc2cc(CC)c(/N=C/C=O)c(CC)c2)cc(CC)c1/N=C/C=O
InChIInChI=1S/C25H30N2O2/c1-5-20-14-18(15-21(6-2)24(20)26-9-11-28)13-19-16-22(7-3)25(27-10-12-29)23(8-4)17-19/h9-12,14-17H,5-8,13H2,1-4H3/b26-9+,27-10+
InChIKeyYKTXWAQZRUNDGR-AGGYBRLQSA-N
MW390.53 g/mol
LogP5.33
Rot. Bonds10

About 2-[4-[[3,5-diethyl-4-(2-oxoethylideneamino)phenyl]methyl]-2,6-diethylphenyl]iminoacetaldehyde

2-[4-[[3,5-diethyl-4-(2-oxoethylideneamino)phenyl]methyl]-2,6-diethylphenyl]iminoacetaldehyde (PubChem CID 18714340) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[4-[[3,5-diethyl-4-(2-oxoethylideneamino)phenyl]methyl]-2,6-diethylphenyl]iminoacetaldehyde.

Molecular Properties

Compound Name2-[4-[[3,5-diethyl-4-(2-oxoethylideneamino)phenyl]methyl]-2,6-diethylphenyl]iminoacetaldehyde
PubChem CID18714340
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name2-[4-[[3,5-diethyl-4-(2-oxoethylideneamino)phenyl]methyl]-2,6-diethylphenyl]iminoacetaldehyde
SMILESCCc1cc(Cc2cc(CC)c(/N=C/C=O)c(CC)c2)cc(CC)c1/N=C/C=O
InChIInChI=1S/C25H30N2O2/c1-5-20-14-18(15-21(6-2)24(20)26-9-11-28)13-19-16-22(7-3)25(27-10-12-29)23(8-4)17-19/h9-12,14-17H,5-8,13H2,1-4H3/b26-9+,27-10+
InChIKeyYKTXWAQZRUNDGR-AGGYBRLQSA-N
XLogP5.33
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-diethyl-4-(2-oxoethylideneamino)phenyl]methyl]-2,6-diethylphenyl]iminoacetaldehyde?
The IUPAC name of 2-[4-[[3,5-diethyl-4-(2-oxoethylideneamino)phenyl]methyl]-2,6-diethylphenyl]iminoacetaldehyde (CID 18714340) is 2-[4-[[3,5-diethyl-4-(2-oxoethylideneamino)phenyl]methyl]-2,6-diethylphenyl]iminoacetaldehyde.
What is the SMILES notation for 2-[4-[[3,5-diethyl-4-(2-oxoethylideneamino)phenyl]methyl]-2,6-diethylphenyl]iminoacetaldehyde?
The canonical SMILES for 2-[4-[[3,5-diethyl-4-(2-oxoethylideneamino)phenyl]methyl]-2,6-diethylphenyl]iminoacetaldehyde is CCc1cc(Cc2cc(CC)c(/N=C/C=O)c(CC)c2)cc(CC)c1/N=C/C=O.
What is the InChIKey of 2-[4-[[3,5-diethyl-4-(2-oxoethylideneamino)phenyl]methyl]-2,6-diethylphenyl]iminoacetaldehyde?
The InChIKey is YKTXWAQZRUNDGR-AGGYBRLQSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-5-20-14-18(15-21(6-2)24(20)26-9-11-28)13-19-16-22(7-3)25(27-10-12-29)23(8-4)17-19/h9-12,14-17H,5-8,13H2,1-4H3/b26-9+,27-10+.
What are the key properties of 2-[4-[[3,5-diethyl-4-(2-oxoethylideneamino)phenyl]methyl]-2,6-diethylphenyl]iminoacetaldehyde?
2-[4-[[3,5-diethyl-4-(2-oxoethylideneamino)phenyl]methyl]-2,6-diethylphenyl]iminoacetaldehyde has a molecular weight of 390.53 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-diethyl-4-(2-oxoethylideneamino)phenyl]methyl]-2,6-diethylphenyl]iminoacetaldehyde is sourced from PubChem (CID 18714340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).