ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride

C14H18Cl2N2O2 — CID 162330589

IUPACethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride
SMILESCCOC(=O)CCCn1c(CCl)nc2ccccc21.Cl
InChIInChI=1S/C14H17ClN2O2.ClH/c1-2-19-14(18)8-5-9-17-12-7-4-3-6-11(12)16-13(17)10-15;/h3-4,6-7H,2,5,8-10H2,1H3;1H
InChIKeyPGRBCQJKAYHMBG-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.54
Rot. Bonds6

About ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride

ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride (PubChem CID 162330589) has the molecular formula C14H18Cl2N2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride
PubChem CID162330589
Molecular FormulaC14H18Cl2N2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Nameethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride
SMILESCCOC(=O)CCCn1c(CCl)nc2ccccc21.Cl
InChIInChI=1S/C14H17ClN2O2.ClH/c1-2-19-14(18)8-5-9-17-12-7-4-3-6-11(12)16-13(17)10-15;/h3-4,6-7H,2,5,8-10H2,1H3;1H
InChIKeyPGRBCQJKAYHMBG-UHFFFAOYSA-N
XLogP3.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.54
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-[2-(fluoromethyl)benzimidazol-1-yl]butanoate
CID 155778339
ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate
CID 71311005
ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate
CID 64577778
ethyl 4-(1-propylbenzimidazol-2-yl)butanoate
CID 79754222
ethyl 4-(2-phenylbenzimidazol-1-yl)butanoate
CID 155778333
ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate
CID 155778353
ethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate
CID 81135835
4-[2-(chloromethyl)benzimidazol-1-yl]butyl acetate
CID 23551461
ethyl 4-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]butanoate
CID 115323105
ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate
CID 66082455
1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one
CID 139073818
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005117

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride?
The IUPAC name of ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride (CID 162330589) is ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride.
What is the SMILES notation for ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride?
The canonical SMILES for ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride is CCOC(=O)CCCn1c(CCl)nc2ccccc21.Cl.
What is the InChIKey of ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride?
The InChIKey is PGRBCQJKAYHMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2.ClH/c1-2-19-14(18)8-5-9-17-12-7-4-3-6-11(12)16-13(17)10-15;/h3-4,6-7H,2,5,8-10H2,1H3;1H.
What are the key properties of ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride?
ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride has a molecular weight of 317.22 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride is sourced from PubChem (CID 162330589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).