2-[2-(dimethylamino)ethoxy]ethyl 4-(1H-imidazol-5-yl)butanoate

C13H23N3O3 — CID 129095336

IUPAC2-[2-(dimethylamino)ethoxy]ethyl 4-(1H-imidazol-5-yl)butanoate
SMILESCN(C)CCOCCOC(=O)CCCc1cnc[nH]1
InChIInChI=1S/C13H23N3O3/c1-16(2)6-7-18-8-9-19-13(17)5-3-4-12-10-14-11-15-12/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyCDYMBUCSTPIHLS-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.85
Rot. Bonds10

About 2-[2-(dimethylamino)ethoxy]ethyl 4-(1H-imidazol-5-yl)butanoate

2-[2-(dimethylamino)ethoxy]ethyl 4-(1H-imidazol-5-yl)butanoate (PubChem CID 129095336) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]ethyl 4-(1H-imidazol-5-yl)butanoate.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxy]ethyl 4-(1H-imidazol-5-yl)butanoate
PubChem CID129095336
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name2-[2-(dimethylamino)ethoxy]ethyl 4-(1H-imidazol-5-yl)butanoate
SMILESCN(C)CCOCCOC(=O)CCCc1cnc[nH]1
InChIInChI=1S/C13H23N3O3/c1-16(2)6-7-18-8-9-19-13(17)5-3-4-12-10-14-11-15-12/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyCDYMBUCSTPIHLS-UHFFFAOYSA-N
XLogP0.85
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octyl 3-(1H-imidazol-5-yl)propanoate
CID 25133716
methyl 6-(1H-imidazol-5-yl)hexanoate
CID 151564733
3-(1H-imidazol-5-yl)propyl 3-(4-iodophenyl)propanoate
CID 10620015
5-[6-[6-(1H-imidazol-5-yl)hexoxy]hexyl]-1H-imidazole
CID 69024759
2-[2-(diethylamino)ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 129095330
2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride
CID 19766310
2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 143847746
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104563198
3-[(3-amino-3-oxopropyl)-[2-(1H-imidazol-5-yl)ethyl]amino]propanamide
CID 118011725
octyl 2-(1H-imidazol-5-yl)acetate
CID 25133039
2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 175136243
1-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]urea
CID 45120901

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethoxy]ethyl 4-(1H-imidazol-5-yl)butanoate?
The IUPAC name of 2-[2-(dimethylamino)ethoxy]ethyl 4-(1H-imidazol-5-yl)butanoate (CID 129095336) is 2-[2-(dimethylamino)ethoxy]ethyl 4-(1H-imidazol-5-yl)butanoate.
What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]ethyl 4-(1H-imidazol-5-yl)butanoate?
The canonical SMILES for 2-[2-(dimethylamino)ethoxy]ethyl 4-(1H-imidazol-5-yl)butanoate is CN(C)CCOCCOC(=O)CCCc1cnc[nH]1.
What is the InChIKey of 2-[2-(dimethylamino)ethoxy]ethyl 4-(1H-imidazol-5-yl)butanoate?
The InChIKey is CDYMBUCSTPIHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-16(2)6-7-18-8-9-19-13(17)5-3-4-12-10-14-11-15-12/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-(dimethylamino)ethoxy]ethyl 4-(1H-imidazol-5-yl)butanoate?
2-[2-(dimethylamino)ethoxy]ethyl 4-(1H-imidazol-5-yl)butanoate has a molecular weight of 269.34 g/mol, XLogP of 0.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxy]ethyl 4-(1H-imidazol-5-yl)butanoate is sourced from PubChem (CID 129095336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).