ethyl 4-[(E)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxybutanoate

C17H27N3O3 — CID 10314004

IUPACethyl 4-[(E)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxybutanoate
SMILESCCOC(=O)CCCO/N=C(/Cn1ccnc1)C1CCCCC1
InChIInChI=1S/C17H27N3O3/c1-2-22-17(21)9-6-12-23-19-16(13-20-11-10-18-14-20)15-7-4-3-5-8-15/h10-11,14-15H,2-9,12-13H2,1H3/b19-16-
InChIKeyKHOUCSBUVPEMQX-MNDPQUGUSA-N
MW321.42 g/mol
LogP3.18
Rot. Bonds9

About ethyl 4-[(E)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxybutanoate

ethyl 4-[(E)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxybutanoate (PubChem CID 10314004) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 4-[(E)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[(E)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxybutanoate
PubChem CID10314004
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nameethyl 4-[(E)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxybutanoate
SMILESCCOC(=O)CCCO/N=C(/Cn1ccnc1)C1CCCCC1
InChIInChI=1S/C17H27N3O3/c1-2-22-17(21)9-6-12-23-19-16(13-20-11-10-18-14-20)15-7-4-3-5-8-15/h10-11,14-15H,2-9,12-13H2,1H3/b19-16-
InChIKeyKHOUCSBUVPEMQX-MNDPQUGUSA-N
XLogP3.18
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze ethyl 4-[(E)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxybutanoate with MolForge

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Related Compounds

5-[1-Cyclohexyl-2-imidazol-1-yl-eth-(E)-ylideneaminooxy]-pentanoic acid
CID 10244703
5-[1-Cyclohexyl-2-imidazol-1-yl-eth-(Z)-ylideneaminooxy]-pentanoic acid
CID 10244704
5-[1,3-Dicyclohexyl-2-imidazol-1-yl-prop-(E)-ylideneaminooxy]-pentanoic acid
CID 10024132
4-[1-Cyclohexyl-2-imidazol-1-yl-eth-(Z)-ylideneaminooxy]-butyric acid
CID 9971633
4-[1-Cyclohexyl-2-imidazol-1-yl-eth-(E)-ylideneaminooxy]-butyric acid
CID 10424476
6-[1-Cyclohexyl-2-imidazol-1-yl-eth-(Z)-ylideneaminooxy]-hexanoic acid
CID 11723604
1-(Cyclohexylmethyl)-3-methylimidazolium acetate
CID 134821258
ethyl 5-[(Z)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxypentanoate
CID 10042598
ethyl 4-[(Z)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxybutanoate
CID 10064691
ethyl 5-[(E)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxypentanoate
CID 10314906
Ethyl 1-(6-imidazol-1-ylhexyl)cyclohexane-1-carboxylate
CID 12870389
6-[(E)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxyhexanoic acid
CID 15191807

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxybutanoate?
The IUPAC name of ethyl 4-[(E)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxybutanoate (CID 10314004) is ethyl 4-[(E)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxybutanoate.
What is the SMILES notation for ethyl 4-[(E)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxybutanoate?
The canonical SMILES for ethyl 4-[(E)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxybutanoate is CCOC(=O)CCCO/N=C(/Cn1ccnc1)C1CCCCC1.
What is the InChIKey of ethyl 4-[(E)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxybutanoate?
The InChIKey is KHOUCSBUVPEMQX-MNDPQUGUSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-2-22-17(21)9-6-12-23-19-16(13-20-11-10-18-14-20)15-7-4-3-5-8-15/h10-11,14-15H,2-9,12-13H2,1H3/b19-16-.
What are the key properties of ethyl 4-[(E)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxybutanoate?
ethyl 4-[(E)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxybutanoate has a molecular weight of 321.42 g/mol, XLogP of 3.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-(1-cyclohexyl-2-imidazol-1-ylethylidene)amino]oxybutanoate is sourced from PubChem (CID 10314004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).