5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid

C17H21N3O3 — CID 85079634

IUPAC5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid
SMILESCC(C(=NOCCCCC(=O)O)c1ccccc1)n1ccnc1
InChIInChI=1S/C17H21N3O3/c1-14(20-11-10-18-13-20)17(15-7-3-2-4-8-15)19-23-12-6-5-9-16(21)22/h2-4,7-8,10-11,13-14H,5-6,9,12H2,1H3,(H,21,22)
InChIKeySJAQZNJEJWIJOZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.12
Rot. Bonds9

About 5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid

5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid (PubChem CID 85079634) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid.

Molecular Properties

Compound Name5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid
PubChem CID85079634
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid
SMILESCC(C(=NOCCCCC(=O)O)c1ccccc1)n1ccnc1
InChIInChI=1S/C17H21N3O3/c1-14(20-11-10-18-13-20)17(15-7-3-2-4-8-15)19-23-12-6-5-9-16(21)22/h2-4,7-8,10-11,13-14H,5-6,9,12H2,1H3,(H,21,22)
InChIKeySJAQZNJEJWIJOZ-UHFFFAOYSA-N
XLogP3.12
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.12
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

ethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate
CID 10982669
2-imidazol-1-yl-1-phenylpropan-1-one
CID 13282605
5-[(E)-(2-imidazol-1-yl-1-pyridin-3-ylethylidene)amino]oxypentanoic acid
CID 15191808
sodium 5-[(E)-[3-(4-fluorophenyl)-2-imidazol-1-yl-1-phenylpropylidene]amino]oxypentanoate
CID 172939001
ethyl 5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate
CID 10360985
(4Z)-4-phenyl-4-[4-[(E)-1-phenylethylideneamino]oxybutoxyimino]butanoic acid
CID 46229742
2-imidazol-1-ylpropanoic acid
CID 16788764
tert-butyl (E)-5-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoate
CID 23175043
(2R)-2-imidazol-1-yl-N-(2-methoxyethyl)-N-(3-phenylpropyl)propanamide
CID 95235203
2-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoic acid
CID 54291764
dodecyl 2-imidazol-1-ylpropanoate
CID 10063901
4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid
CID 10731842

Frequently Asked Questions

What is the IUPAC name of 5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid?
The IUPAC name of 5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid (CID 85079634) is 5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid.
What is the SMILES notation for 5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid?
The canonical SMILES for 5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid is CC(C(=NOCCCCC(=O)O)c1ccccc1)n1ccnc1.
What is the InChIKey of 5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid?
The InChIKey is SJAQZNJEJWIJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-14(20-11-10-18-13-20)17(15-7-3-2-4-8-15)19-23-12-6-5-9-16(21)22/h2-4,7-8,10-11,13-14H,5-6,9,12H2,1H3,(H,21,22).
What are the key properties of 5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid?
5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid is sourced from PubChem (CID 85079634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).