N-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine

C24H36N4O — CID 67412141

IUPACN-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine
SMILESCCCCCCCCOc1ccccc1C(=NN1CCCCCC1)n1ccnc1
InChIInChI=1S/C24H36N4O/c1-2-3-4-5-8-13-20-29-23-15-10-9-14-22(23)24(27-19-16-25-21-27)26-28-17-11-6-7-12-18-28/h9-10,14-16,19,21H,2-8,11-13,17-18,20H2,1H3
InChIKeyKXEZWGZLANHVKR-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.71
Rot. Bonds10

About N-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine

N-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine (PubChem CID 67412141) has the molecular formula C24H36N4O and a molecular weight of 396.58 g/mol. Its IUPAC name is N-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine.

Molecular Properties

Compound NameN-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine
PubChem CID67412141
Molecular FormulaC24H36N4O
Molecular Weight396.58 g/mol
Exact Mass396.29
IUPAC NameN-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine
SMILESCCCCCCCCOc1ccccc1C(=NN1CCCCCC1)n1ccnc1
InChIInChI=1S/C24H36N4O/c1-2-3-4-5-8-13-20-29-23-15-10-9-14-22(23)24(27-19-16-25-21-27)26-28-17-11-6-7-12-18-28/h9-10,14-16,19,21H,2-8,11-13,17-18,20H2,1H3
InChIKeyKXEZWGZLANHVKR-UHFFFAOYSA-N
XLogP5.71
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-imidazol-1-yl-1-(2-pentoxyphenyl)-N-piperidin-1-ylmethanimine
CID 67412800
[2-[(Z)-C-imidazol-1-yl-N-piperidin-1-ylcarbonimidoyl]phenyl] acetate
CID 87389245
imidazol-1-yl-(2-octadecoxyphenyl)methanone
CID 58661296
1-[1-(2-hexoxyphenyl)prop-1-enyl]imidazole
CID 70426848
1-[2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole
CID 4459
1-[2-methyl-1-(2-propoxyphenyl)prop-1-enyl]imidazole
CID 3007515
1-[(E)-2-methylsulfanyl-1-(2-pentoxyphenyl)ethenyl]imidazole;2H-triazole
CID 174953338
1-[(Z)-1-(2-butoxyphenyl)-2-ethylsulfanylethenyl]imidazole
CID 10425029
N-ethyl-N-[(Z)-[imidazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methylidene]amino]ethanamine
CID 87390011
N-[[imidazol-1-yl-[2-(2-phenylethoxy)phenyl]methylidene]amino]-N-methylmethanamine
CID 67414235
(NE)-N-[1-(2-octoxyphenyl)ethylidene]hydroxylamine
CID 43129538
N-[1-(2-decoxyphenyl)ethylidene]hydroxylamine
CID 76999545

Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine?
The IUPAC name of N-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine (CID 67412141) is N-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine.
What is the SMILES notation for N-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine?
The canonical SMILES for N-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine is CCCCCCCCOc1ccccc1C(=NN1CCCCCC1)n1ccnc1.
What is the InChIKey of N-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine?
The InChIKey is KXEZWGZLANHVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O/c1-2-3-4-5-8-13-20-29-23-15-10-9-14-22(23)24(27-19-16-25-21-27)26-28-17-11-6-7-12-18-28/h9-10,14-16,19,21H,2-8,11-13,17-18,20H2,1H3.
What are the key properties of N-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine?
N-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine has a molecular weight of 396.58 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine is sourced from PubChem (CID 67412141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).