ethyl 5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate

C20H27N3O3 — CID 10360985

IUPACethyl 5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate
SMILESCCOC(=O)CCCCO/N=C(\C)C(Cc1ccccc1)n1ccnc1
InChIInChI=1S/C20H27N3O3/c1-3-25-20(24)11-7-8-14-26-22-17(2)19(23-13-12-21-16-23)15-18-9-5-4-6-10-18/h4-6,9-10,12-13,16,19H,3,7-8,11,14-15H2,1-2H3/b22-17+
InChIKeyRIYOXJSCSMCSGD-OQKWZONESA-N
MW357.45 g/mol
LogP3.79
Rot. Bonds11

About ethyl 5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate

ethyl 5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate (PubChem CID 10360985) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is ethyl 5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate.

Molecular Properties

Compound Nameethyl 5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate
PubChem CID10360985
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Nameethyl 5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate
SMILESCCOC(=O)CCCCO/N=C(\C)C(Cc1ccccc1)n1ccnc1
InChIInChI=1S/C20H27N3O3/c1-3-25-20(24)11-7-8-14-26-22-17(2)19(23-13-12-21-16-23)15-18-9-5-4-6-10-18/h4-6,9-10,12-13,16,19H,3,7-8,11,14-15H2,1-2H3/b22-17+
InChIKeyRIYOXJSCSMCSGD-OQKWZONESA-N
XLogP3.79
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.79
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'}

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Related Compounds

ethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate
CID 10982669
ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate
CID 139612850
sodium 5-[(E)-[3-(4-fluorophenyl)-2-imidazol-1-yl-1-phenylpropylidene]amino]oxypentanoate
CID 172939001
(2R)-2-imidazol-1-yl-1,3-diphenylpropan-1-one
CID 124638329
benzyl 2-imidazol-1-ylhexanoate
CID 86740497
5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid
CID 85079634
ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate
CID 10545186
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
diethyl 2-imidazol-1-ylpropanedioate
CID 12742662
(Z)-2-aminooxy-8-imidazol-1-yl-7,9-diphenylnon-6-enoic acid
CID 22849965
ethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate
CID 10495395
ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]butanoate;hydrochloride
CID 119290928

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate?
The IUPAC name of ethyl 5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate (CID 10360985) is ethyl 5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate.
What is the SMILES notation for ethyl 5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate?
The canonical SMILES for ethyl 5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate is CCOC(=O)CCCCO/N=C(\C)C(Cc1ccccc1)n1ccnc1.
What is the InChIKey of ethyl 5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate?
The InChIKey is RIYOXJSCSMCSGD-OQKWZONESA-N. The full InChI is InChI=1S/C20H27N3O3/c1-3-25-20(24)11-7-8-14-26-22-17(2)19(23-13-12-21-16-23)15-18-9-5-4-6-10-18/h4-6,9-10,12-13,16,19H,3,7-8,11,14-15H2,1-2H3/b22-17+.
What are the key properties of ethyl 5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate?
ethyl 5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate has a molecular weight of 357.45 g/mol, XLogP of 3.79, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate is sourced from PubChem (CID 10360985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).