5-[(E)-(1,3-dicyclohexyl-2-imidazol-1-ylpropylidene)amino]oxypentanoic acid

C23H37N3O3 — CID 10024132

IUPAC5-[(E)-(1,3-dicyclohexyl-2-imidazol-1-ylpropylidene)amino]oxypentanoic acid
SMILESO=C(O)CCCCO/N=C(\C1CCCCC1)C(CC1CCCCC1)n1ccnc1
InChIInChI=1S/C23H37N3O3/c27-22(28)13-7-8-16-29-25-23(20-11-5-2-6-12-20)21(26-15-14-24-18-26)17-19-9-3-1-4-10-19/h14-15,18-21H,1-13,16-17H2,(H,27,28)/b25-23+
InChIKeyRYKVOMMKBDCDOB-WJTDDFOZSA-N
MW403.57 g/mol
LogP5.60
Rot. Bonds11

About 5-[(E)-(1,3-dicyclohexyl-2-imidazol-1-ylpropylidene)amino]oxypentanoic acid

5-[(E)-(1,3-dicyclohexyl-2-imidazol-1-ylpropylidene)amino]oxypentanoic acid (PubChem CID 10024132) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is 5-[(E)-(1,3-dicyclohexyl-2-imidazol-1-ylpropylidene)amino]oxypentanoic acid.

Molecular Properties

Compound Name5-[(E)-(1,3-dicyclohexyl-2-imidazol-1-ylpropylidene)amino]oxypentanoic acid
PubChem CID10024132
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Name5-[(E)-(1,3-dicyclohexyl-2-imidazol-1-ylpropylidene)amino]oxypentanoic acid
SMILESO=C(O)CCCCO/N=C(\C1CCCCC1)C(CC1CCCCC1)n1ccnc1
InChIInChI=1S/C23H37N3O3/c27-22(28)13-7-8-16-29-25-23(20-11-5-2-6-12-20)21(26-15-14-24-18-26)17-19-9-3-1-4-10-19/h14-15,18-21H,1-13,16-17H2,(H,27,28)/b25-23+
InChIKeyRYKVOMMKBDCDOB-WJTDDFOZSA-N
XLogP5.60
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.60
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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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(1,3-dicyclohexyl-2-imidazol-1-ylpropylidene)amino]oxypentanoic acid?
The IUPAC name of 5-[(E)-(1,3-dicyclohexyl-2-imidazol-1-ylpropylidene)amino]oxypentanoic acid (CID 10024132) is 5-[(E)-(1,3-dicyclohexyl-2-imidazol-1-ylpropylidene)amino]oxypentanoic acid.
What is the SMILES notation for 5-[(E)-(1,3-dicyclohexyl-2-imidazol-1-ylpropylidene)amino]oxypentanoic acid?
The canonical SMILES for 5-[(E)-(1,3-dicyclohexyl-2-imidazol-1-ylpropylidene)amino]oxypentanoic acid is O=C(O)CCCCO/N=C(\C1CCCCC1)C(CC1CCCCC1)n1ccnc1.
What is the InChIKey of 5-[(E)-(1,3-dicyclohexyl-2-imidazol-1-ylpropylidene)amino]oxypentanoic acid?
The InChIKey is RYKVOMMKBDCDOB-WJTDDFOZSA-N. The full InChI is InChI=1S/C23H37N3O3/c27-22(28)13-7-8-16-29-25-23(20-11-5-2-6-12-20)21(26-15-14-24-18-26)17-19-9-3-1-4-10-19/h14-15,18-21H,1-13,16-17H2,(H,27,28)/b25-23+.
What are the key properties of 5-[(E)-(1,3-dicyclohexyl-2-imidazol-1-ylpropylidene)amino]oxypentanoic acid?
5-[(E)-(1,3-dicyclohexyl-2-imidazol-1-ylpropylidene)amino]oxypentanoic acid has a molecular weight of 403.57 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(1,3-dicyclohexyl-2-imidazol-1-ylpropylidene)amino]oxypentanoic acid is sourced from PubChem (CID 10024132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).