3-(4,5-diphenylimidazol-1-yl)-N-[(E)-(4-octoxyphenyl)methylideneamino]propanamide

C33H38N4O2 — CID 17028298

IUPAC3-(4,5-diphenylimidazol-1-yl)-N-[(E)-(4-octoxyphenyl)methylideneamino]propanamide
SMILESCCCCCCCCOc1ccc(/C=N/NC(=O)CCn2cnc(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C33H38N4O2/c1-2-3-4-5-6-13-24-39-30-20-18-27(19-21-30)25-35-36-31(38)22-23-37-26-34-32(28-14-9-7-10-15-28)33(37)29-16-11-8-12-17-29/h7-12,14-21,25-26H,2-6,13,22-24H2,1H3,(H,36,38)/b35-25+
InChIKeyLCWFGGRGPCAWET-KVQDIILNSA-N
MW522.69 g/mol
LogP7.50
Rot. Bonds15

About 3-(4,5-diphenylimidazol-1-yl)-N-[(E)-(4-octoxyphenyl)methylideneamino]propanamide

3-(4,5-diphenylimidazol-1-yl)-N-[(E)-(4-octoxyphenyl)methylideneamino]propanamide (PubChem CID 17028298) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 3-(4,5-diphenylimidazol-1-yl)-N-[(E)-(4-octoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4,5-diphenylimidazol-1-yl)-N-[(E)-(4-octoxyphenyl)methylideneamino]propanamide
PubChem CID17028298
Molecular FormulaC33H38N4O2
Molecular Weight522.69 g/mol
Exact Mass522.30
IUPAC Name3-(4,5-diphenylimidazol-1-yl)-N-[(E)-(4-octoxyphenyl)methylideneamino]propanamide
SMILESCCCCCCCCOc1ccc(/C=N/NC(=O)CCn2cnc(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C33H38N4O2/c1-2-3-4-5-6-13-24-39-30-20-18-27(19-21-30)25-35-36-31(38)22-23-37-26-34-32(28-14-9-7-10-15-28)33(37)29-16-11-8-12-17-29/h7-12,14-21,25-26H,2-6,13,22-24H2,1H3,(H,36,38)/b35-25+
InChIKeyLCWFGGRGPCAWET-KVQDIILNSA-N
XLogP7.50
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 57.50
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-pentoxyphenyl)methylideneamino]dodecanamide
CID 6176857
N-[(Z)-(4-heptoxyphenyl)methylideneamino]octanamide
CID 6322467
3-(4,5-diphenylimidazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide
CID 35583303
N-[(4-butoxyphenyl)methylideneamino]dodecanamide
CID 3705573
N-[(E)-benzylideneamino]-2-(4-octoxyphenoxy)acetamide
CID 46501793
N-[(Z)-(4-hexoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7929860
N-[(E)-benzylideneamino]-2-(4-butoxyphenoxy)acetamide
CID 5334518
N-[(4-phenylmethoxyphenyl)methylideneamino]hexadecanamide
CID 3861652
N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]dodecanamide
CID 6302563
N-[(Z)-(4-ethoxyphenyl)methylideneamino]octadecanamide
CID 98296453
3-(4,5-diphenylimidazol-1-yl)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135641994
2-(4-chlorophenoxy)-N-[(E)-(4-hexoxyphenyl)methylideneamino]acetamide
CID 19190680

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-diphenylimidazol-1-yl)-N-[(E)-(4-octoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(4,5-diphenylimidazol-1-yl)-N-[(E)-(4-octoxyphenyl)methylideneamino]propanamide (CID 17028298) is 3-(4,5-diphenylimidazol-1-yl)-N-[(E)-(4-octoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4,5-diphenylimidazol-1-yl)-N-[(E)-(4-octoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(4,5-diphenylimidazol-1-yl)-N-[(E)-(4-octoxyphenyl)methylideneamino]propanamide is CCCCCCCCOc1ccc(/C=N/NC(=O)CCn2cnc(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 3-(4,5-diphenylimidazol-1-yl)-N-[(E)-(4-octoxyphenyl)methylideneamino]propanamide?
The InChIKey is LCWFGGRGPCAWET-KVQDIILNSA-N. The full InChI is InChI=1S/C33H38N4O2/c1-2-3-4-5-6-13-24-39-30-20-18-27(19-21-30)25-35-36-31(38)22-23-37-26-34-32(28-14-9-7-10-15-28)33(37)29-16-11-8-12-17-29/h7-12,14-21,25-26H,2-6,13,22-24H2,1H3,(H,36,38)/b35-25+.
What are the key properties of 3-(4,5-diphenylimidazol-1-yl)-N-[(E)-(4-octoxyphenyl)methylideneamino]propanamide?
3-(4,5-diphenylimidazol-1-yl)-N-[(E)-(4-octoxyphenyl)methylideneamino]propanamide has a molecular weight of 522.69 g/mol, XLogP of 7.50, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-diphenylimidazol-1-yl)-N-[(E)-(4-octoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 17028298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).