ethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride

C10H16Cl2N2O2 — CID 174382996

IUPACethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride
SMILESCCOC(=O)CCCn1cncc1CCl.Cl
InChIInChI=1S/C10H15ClN2O2.ClH/c1-2-15-10(14)4-3-5-13-8-12-7-9(13)6-11;/h7-8H,2-6H2,1H3;1H
InChIKeyWEKSATWJGKLEJR-UHFFFAOYSA-N
MW267.16 g/mol
LogP2.39
Rot. Bonds6

About ethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride

ethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride (PubChem CID 174382996) has the molecular formula C10H16Cl2N2O2 and a molecular weight of 267.16 g/mol. Its IUPAC name is ethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride
PubChem CID174382996
Molecular FormulaC10H16Cl2N2O2
Molecular Weight267.16 g/mol
Exact Mass266.06
IUPAC Nameethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride
SMILESCCOC(=O)CCCn1cncc1CCl.Cl
InChIInChI=1S/C10H15ClN2O2.ClH/c1-2-15-10(14)4-3-5-13-8-12-7-9(13)6-11;/h7-8H,2-6H2,1H3;1H
InChIKeyWEKSATWJGKLEJR-UHFFFAOYSA-N
XLogP2.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate
CID 114706337
ethyl 3-[5-(2-aminoethyl)imidazol-1-yl]propanoate
CID 114719017
5-(chloromethyl)-1-(3-methoxypropyl)imidazole;hydrochloride
CID 18670849
3-[5-(chloromethyl)imidazol-1-yl]-N-methylpropanamide
CID 66150216
ethyl 4-(5-piperidin-2-ylimidazol-1-yl)butanoate
CID 114706340
ethyl 4-(2-methylimidazol-1-yl)butanoate
CID 3066545
ethyl 2-[ethyl-[(3-propylimidazol-4-yl)methyl]amino]acetate
CID 66153811
ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride
CID 162330589
2-[5-(chloromethyl)imidazol-1-yl]-N-ethyl-N-methylethanamine
CID 66149177
ethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate
CID 81135835
ethyl 4-pyrazolo[5,4-c]pyridin-1-ylbutanoate
CID 155778337
ethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride
CID 174500285

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride?
The IUPAC name of ethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride (CID 174382996) is ethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride.
What is the SMILES notation for ethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride?
The canonical SMILES for ethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride is CCOC(=O)CCCn1cncc1CCl.Cl.
What is the InChIKey of ethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride?
The InChIKey is WEKSATWJGKLEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2.ClH/c1-2-15-10(14)4-3-5-13-8-12-7-9(13)6-11;/h7-8H,2-6H2,1H3;1H.
What are the key properties of ethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride?
ethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride has a molecular weight of 267.16 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride is sourced from PubChem (CID 174382996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).