4-(benzylideneamino)-1-octoxycyclohexa-2,4-diene-1-carbonitrile

C22H28N2O — CID 56924123

IUPAC4-(benzylideneamino)-1-octoxycyclohexa-2,4-diene-1-carbonitrile
SMILESCCCCCCCCOC1(C#N)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C22H28N2O/c1-2-3-4-5-6-10-17-25-22(19-23)15-13-21(14-16-22)24-18-20-11-8-7-9-12-20/h7-9,11-15,18H,2-6,10,16-17H2,1H3/b24-18+
InChIKeyAKRZJIBDDZQELO-HKOYGPOVSA-N
MW336.48 g/mol
LogP5.59
Rot. Bonds10

About 4-(benzylideneamino)-1-octoxycyclohexa-2,4-diene-1-carbonitrile

4-(benzylideneamino)-1-octoxycyclohexa-2,4-diene-1-carbonitrile (PubChem CID 56924123) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 4-(benzylideneamino)-1-octoxycyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name4-(benzylideneamino)-1-octoxycyclohexa-2,4-diene-1-carbonitrile
PubChem CID56924123
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name4-(benzylideneamino)-1-octoxycyclohexa-2,4-diene-1-carbonitrile
SMILESCCCCCCCCOC1(C#N)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C22H28N2O/c1-2-3-4-5-6-10-17-25-22(19-23)15-13-21(14-16-22)24-18-20-11-8-7-9-12-20/h7-9,11-15,18H,2-6,10,16-17H2,1H3/b24-18+
InChIKeyAKRZJIBDDZQELO-HKOYGPOVSA-N
XLogP5.59
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(benzylideneamino)-1-octoxycyclohexa-2,4-diene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(benzylideneamino)-1-octoxycyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 4-(benzylideneamino)-1-octoxycyclohexa-2,4-diene-1-carbonitrile (CID 56924123) is 4-(benzylideneamino)-1-octoxycyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 4-(benzylideneamino)-1-octoxycyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 4-(benzylideneamino)-1-octoxycyclohexa-2,4-diene-1-carbonitrile is CCCCCCCCOC1(C#N)C=CC(/N=C/c2ccccc2)=CC1.
What is the InChIKey of 4-(benzylideneamino)-1-octoxycyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is AKRZJIBDDZQELO-HKOYGPOVSA-N. The full InChI is InChI=1S/C22H28N2O/c1-2-3-4-5-6-10-17-25-22(19-23)15-13-21(14-16-22)24-18-20-11-8-7-9-12-20/h7-9,11-15,18H,2-6,10,16-17H2,1H3/b24-18+.
What are the key properties of 4-(benzylideneamino)-1-octoxycyclohexa-2,4-diene-1-carbonitrile?
4-(benzylideneamino)-1-octoxycyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 336.48 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylideneamino)-1-octoxycyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 56924123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).