ethyl 2-[3-[(2-fluorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride

C18H19ClFN3O2 — CID 2931205

IUPACethyl 2-[3-[(2-fluorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride
SMILESCl.[H]/N=c1\n(CC(=O)OCC)c2ccccc2n1Cc1ccccc1F
InChIInChI=1S/C18H18FN3O2.ClH/c1-2-24-17(23)12-22-16-10-6-5-9-15(16)21(18(22)20)11-13-7-3-4-8-14(13)19;/h3-10,20H,2,11-12H2,1H3;1H/b20-18-;
InChIKeyUVIANNSNPZTLPQ-GQQUDWLYSA-N
MW363.82 g/mol
LogP3.09
Rot. Bonds5

About ethyl 2-[3-[(2-fluorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride

ethyl 2-[3-[(2-fluorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride (PubChem CID 2931205) has the molecular formula C18H19ClFN3O2 and a molecular weight of 363.82 g/mol. Its IUPAC name is ethyl 2-[3-[(2-fluorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[3-[(2-fluorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride
PubChem CID2931205
Molecular FormulaC18H19ClFN3O2
Molecular Weight363.82 g/mol
Exact Mass363.11
IUPAC Nameethyl 2-[3-[(2-fluorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride
SMILESCl.[H]/N=c1\n(CC(=O)OCC)c2ccccc2n1Cc1ccccc1F
InChIInChI=1S/C18H18FN3O2.ClH/c1-2-24-17(23)12-22-16-10-6-5-9-15(16)21(18(22)20)11-13-7-3-4-8-14(13)19;/h3-10,20H,2,11-12H2,1H3;1H/b20-18-;
InChIKeyUVIANNSNPZTLPQ-GQQUDWLYSA-N
XLogP3.09
TPSA60.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2-fluorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[3-[(2-fluorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride (CID 2931205) is ethyl 2-[3-[(2-fluorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[3-[(2-fluorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[3-[(2-fluorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride is Cl.[H]/N=c1\n(CC(=O)OCC)c2ccccc2n1Cc1ccccc1F.
What is the InChIKey of ethyl 2-[3-[(2-fluorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride?
The InChIKey is UVIANNSNPZTLPQ-GQQUDWLYSA-N. The full InChI is InChI=1S/C18H18FN3O2.ClH/c1-2-24-17(23)12-22-16-10-6-5-9-15(16)21(18(22)20)11-13-7-3-4-8-14(13)19;/h3-10,20H,2,11-12H2,1H3;1H/b20-18-;.
What are the key properties of ethyl 2-[3-[(2-fluorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride?
ethyl 2-[3-[(2-fluorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride has a molecular weight of 363.82 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2-fluorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate;hydrochloride is sourced from PubChem (CID 2931205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).