ethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate

C25H29N3O3 — CID 10982669

IUPACethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate
SMILESCCOC(=O)CCCCO/N=C(\c1ccccc1)[C@@H](Cc1ccccc1)n1ccnc1
InChIInChI=1S/C25H29N3O3/c1-2-30-24(29)15-9-10-18-31-27-25(22-13-7-4-8-14-22)23(28-17-16-26-20-28)19-21-11-5-3-6-12-21/h3-8,11-14,16-17,20,23H,2,9-10,15,18-19H2,1H3/b27-25+/t23-/m1/s1
InChIKeyYJXPXGGMHOUHKH-BYWRHQNTSA-N
MW419.53 g/mol
LogP4.82
Rot. Bonds12

About ethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate

ethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate (PubChem CID 10982669) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is ethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate.

Molecular Properties

Compound Nameethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate
PubChem CID10982669
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Nameethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate
SMILESCCOC(=O)CCCCO/N=C(\c1ccccc1)[C@@H](Cc1ccccc1)n1ccnc1
InChIInChI=1S/C25H29N3O3/c1-2-30-24(29)15-9-10-18-31-27-25(22-13-7-4-8-14-22)23(28-17-16-26-20-28)19-21-11-5-3-6-12-21/h3-8,11-14,16-17,20,23H,2,9-10,15,18-19H2,1H3/b27-25+/t23-/m1/s1
InChIKeyYJXPXGGMHOUHKH-BYWRHQNTSA-N
XLogP4.82
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.82
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)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate
CID 10360985
sodium 5-[(E)-[3-(4-fluorophenyl)-2-imidazol-1-yl-1-phenylpropylidene]amino]oxypentanoate
CID 172939001
5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid
CID 85079634
(2R)-2-imidazol-1-yl-1,3-diphenylpropan-1-one
CID 124638329
ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate
CID 139612850
ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate
CID 10545186
ethyl 2-[2-[(2-imidazol-1-yl-1-phenylethylidene)amino]oxyethoxy]acetate
CID 148545907
ethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate
CID 10495395
(Z)-2-aminooxy-8-imidazol-1-yl-7,9-diphenylnon-6-enoic acid
CID 22849965
benzyl 2-imidazol-1-ylhexanoate
CID 86740497
diethyl 2-imidazol-1-ylpropanedioate
CID 12742662
ethyl 5-[(2-methyl-1,2-dipyridin-3-ylpropylidene)amino]oxypentanoate
CID 54482720

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate?
The IUPAC name of ethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate (CID 10982669) is ethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate.
What is the SMILES notation for ethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate?
The canonical SMILES for ethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate is CCOC(=O)CCCCO/N=C(\c1ccccc1)[C@@H](Cc1ccccc1)n1ccnc1.
What is the InChIKey of ethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate?
The InChIKey is YJXPXGGMHOUHKH-BYWRHQNTSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-2-30-24(29)15-9-10-18-31-27-25(22-13-7-4-8-14-22)23(28-17-16-26-20-28)19-21-11-5-3-6-12-21/h3-8,11-14,16-17,20,23H,2,9-10,15,18-19H2,1H3/b27-25+/t23-/m1/s1.
What are the key properties of ethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate?
ethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate has a molecular weight of 419.53 g/mol, XLogP of 4.82, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate is sourced from PubChem (CID 10982669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).