5-[[1-(3,3-dimethylcyclohexylidene)-2-imidazol-1-ylethyl]amino]oxypentanoic acid

C18H29N3O3 — CID 57092936

IUPAC5-[[1-(3,3-dimethylcyclohexylidene)-2-imidazol-1-ylethyl]amino]oxypentanoic acid
SMILESCC1(C)CCCC(=C(Cn2ccnc2)NOCCCCC(=O)O)C1
InChIInChI=1S/C18H29N3O3/c1-18(2)8-5-6-15(12-18)16(13-21-10-9-19-14-21)20-24-11-4-3-7-17(22)23/h9-10,14,20H,3-8,11-13H2,1-2H3,(H,22,23)
InChIKeySZYRPPSRJZVTFF-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.51
Rot. Bonds9

About 5-[[1-(3,3-dimethylcyclohexylidene)-2-imidazol-1-ylethyl]amino]oxypentanoic acid

5-[[1-(3,3-dimethylcyclohexylidene)-2-imidazol-1-ylethyl]amino]oxypentanoic acid (PubChem CID 57092936) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 5-[[1-(3,3-dimethylcyclohexylidene)-2-imidazol-1-ylethyl]amino]oxypentanoic acid.

Molecular Properties

Compound Name5-[[1-(3,3-dimethylcyclohexylidene)-2-imidazol-1-ylethyl]amino]oxypentanoic acid
PubChem CID57092936
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name5-[[1-(3,3-dimethylcyclohexylidene)-2-imidazol-1-ylethyl]amino]oxypentanoic acid
SMILESCC1(C)CCCC(=C(Cn2ccnc2)NOCCCCC(=O)O)C1
InChIInChI=1S/C18H29N3O3/c1-18(2)8-5-6-15(12-18)16(13-21-10-9-19-14-21)20-24-11-4-3-7-17(22)23/h9-10,14,20H,3-8,11-13H2,1-2H3,(H,22,23)
InChIKeySZYRPPSRJZVTFF-UHFFFAOYSA-N
XLogP3.51
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3,3-dimethylcyclohexylidene)-2-imidazol-1-ylethyl]amino]oxypentanoic acid?
The IUPAC name of 5-[[1-(3,3-dimethylcyclohexylidene)-2-imidazol-1-ylethyl]amino]oxypentanoic acid (CID 57092936) is 5-[[1-(3,3-dimethylcyclohexylidene)-2-imidazol-1-ylethyl]amino]oxypentanoic acid.
What is the SMILES notation for 5-[[1-(3,3-dimethylcyclohexylidene)-2-imidazol-1-ylethyl]amino]oxypentanoic acid?
The canonical SMILES for 5-[[1-(3,3-dimethylcyclohexylidene)-2-imidazol-1-ylethyl]amino]oxypentanoic acid is CC1(C)CCCC(=C(Cn2ccnc2)NOCCCCC(=O)O)C1.
What is the InChIKey of 5-[[1-(3,3-dimethylcyclohexylidene)-2-imidazol-1-ylethyl]amino]oxypentanoic acid?
The InChIKey is SZYRPPSRJZVTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-18(2)8-5-6-15(12-18)16(13-21-10-9-19-14-21)20-24-11-4-3-7-17(22)23/h9-10,14,20H,3-8,11-13H2,1-2H3,(H,22,23).
What are the key properties of 5-[[1-(3,3-dimethylcyclohexylidene)-2-imidazol-1-ylethyl]amino]oxypentanoic acid?
5-[[1-(3,3-dimethylcyclohexylidene)-2-imidazol-1-ylethyl]amino]oxypentanoic acid has a molecular weight of 335.45 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3,3-dimethylcyclohexylidene)-2-imidazol-1-ylethyl]amino]oxypentanoic acid is sourced from PubChem (CID 57092936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).