methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate

C17H16ClN3O2 — CID 780689

IUPACmethyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate
SMILES[H]/N=c1\n(CC(=O)OC)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C17H16ClN3O2/c1-23-16(22)11-21-15-9-5-4-8-14(15)20(17(21)19)10-12-6-2-3-7-13(12)18/h2-9,19H,10-11H2,1H3/b19-17-
InChIKeyUBEPHULSBBHQPD-ZPHPHTNESA-N
MW329.79 g/mol
LogP2.80
Rot. Bonds4

About methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate

methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate (PubChem CID 780689) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate
PubChem CID780689
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Namemethyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate
SMILES[H]/N=c1\n(CC(=O)OC)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C17H16ClN3O2/c1-23-16(22)11-21-15-9-5-4-8-14(15)20(17(21)19)10-12-6-2-3-7-13(12)18/h2-9,19H,10-11H2,1H3/b19-17-
InChIKeyUBEPHULSBBHQPD-ZPHPHTNESA-N
XLogP2.80
TPSA60.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone
CID 3124402
hydron;methyl 2-(3-ethyl-2-iminobenzimidazol-1-yl)acetate;bromide
CID 658288
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 52997503
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-nitrophenyl)ethanone bromide
CID 53347415
diethyl-[2-[2-imino-3-(2-methoxy-2-oxoethyl)benzimidazol-1-yl]ethyl]azanium
CID 5029619
1-[(2-chlorophenyl)methyl]-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-imine;hydrobromide
CID 2979174
1-[(2-chlorophenyl)methyl]-3-(2-phenoxyethyl)benzimidazol-2-imine;hydrochloride
CID 163325463
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(furan-2-yl)ethanol
CID 2881416
2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol;hydrochloride
CID 52997623
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940936
1-[(2-chlorophenyl)methyl]-3-(6-chloropyridazin-3-yl)benzimidazol-2-imine
CID 88546934
(2R)-2-amino-N-[2-[4-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]phenyl]phenyl]propanamide
CID 89485789

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate (CID 780689) is methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate is [H]/N=c1\n(CC(=O)OC)c2ccccc2n1Cc1ccccc1Cl.
What is the InChIKey of methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate?
The InChIKey is UBEPHULSBBHQPD-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-23-16(22)11-21-15-9-5-4-8-14(15)20(17(21)19)10-12-6-2-3-7-13(12)18/h2-9,19H,10-11H2,1H3/b19-17-.
What are the key properties of methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate?
methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate has a molecular weight of 329.79 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2-chlorophenyl)methyl]-2-iminobenzimidazol-1-yl]acetate is sourced from PubChem (CID 780689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).