ethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate

C15H25N3O3 — CID 60706879

IUPACethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate
SMILESCCCC(CC(=O)NCCCC(=O)OCC)n1ccnc1
InChIInChI=1S/C15H25N3O3/c1-3-6-13(18-10-9-16-12-18)11-14(19)17-8-5-7-15(20)21-4-2/h9-10,12-13H,3-8,11H2,1-2H3,(H,17,19)
InChIKeyAJVRAGITOYTLJY-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.07
Rot. Bonds10

About ethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate

ethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate (PubChem CID 60706879) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate
PubChem CID60706879
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Nameethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate
SMILESCCCC(CC(=O)NCCCC(=O)OCC)n1ccnc1
InChIInChI=1S/C15H25N3O3/c1-3-6-13(18-10-9-16-12-18)11-14(19)17-8-5-7-15(20)21-4-2/h9-10,12-13H,3-8,11H2,1-2H3,(H,17,19)
InChIKeyAJVRAGITOYTLJY-UHFFFAOYSA-N
XLogP2.07
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-imidazol-1-ylhexanoylamino)acetic acid
CID 43354558
N-[2-ethyl-2-(hydroxymethyl)butyl]-3-imidazol-1-ylhexanamide
CID 106251098
3-imidazol-1-yl-N-(2-methylpropoxy)hexanamide
CID 115410108
(2R)-2-(3-imidazol-1-ylhexanoylamino)pentanoic acid
CID 107562893
(2S)-2-(3-imidazol-1-ylhexanoylamino)hexanoic acid
CID 107144043
diethyl 2-imidazol-1-ylpropanedioate
CID 12742662
N-[(2-hydroxycyclohexyl)methyl]-3-imidazol-1-ylhexanamide
CID 64929103
3-imidazol-1-yl-N-(1H-pyrazol-4-yl)hexanamide
CID 43430739
N-[(3-hydroxyoxolan-3-yl)methyl]-3-imidazol-1-ylhexanamide
CID 106102842
ethyl 2-fluoro-2-imidazol-1-ylacetate
CID 79885931
ethyl 4-(pentanoylamino)butanoate
CID 60654722
3-imidazol-1-yl-N-(1H-imidazol-2-yl)hexanamide
CID 63563692

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate?
The IUPAC name of ethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate (CID 60706879) is ethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate.
What is the SMILES notation for ethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate?
The canonical SMILES for ethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate is CCCC(CC(=O)NCCCC(=O)OCC)n1ccnc1.
What is the InChIKey of ethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate?
The InChIKey is AJVRAGITOYTLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-3-6-13(18-10-9-16-12-18)11-14(19)17-8-5-7-15(20)21-4-2/h9-10,12-13H,3-8,11H2,1-2H3,(H,17,19).
What are the key properties of ethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate?
ethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate has a molecular weight of 295.38 g/mol, XLogP of 2.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-imidazol-1-ylhexanoylamino)butanoate is sourced from PubChem (CID 60706879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).