ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate

C20H21ClN2O2 — CID 22508820

IUPACethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)n(Cc3ccc(CC)cc3Cl)c2c1
InChIInChI=1S/C20H21ClN2O2/c1-4-14-6-7-16(17(21)10-14)12-23-13(3)22-18-9-8-15(11-19(18)23)20(24)25-5-2/h6-11H,4-5,12H2,1-3H3
InChIKeyDNKIKVVPDHUXTN-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.79
Rot. Bonds5

About ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate

ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate (PubChem CID 22508820) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
PubChem CID22508820
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Nameethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)n(Cc3ccc(CC)cc3Cl)c2c1
InChIInChI=1S/C20H21ClN2O2/c1-4-14-6-7-16(17(21)10-14)12-23-13(3)22-18-9-8-15(11-19(18)23)20(24)25-5-2/h6-11H,4-5,12H2,1-3H3
InChIKeyDNKIKVVPDHUXTN-UHFFFAOYSA-N
XLogP4.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18467652
ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508700
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
CID 18681119
ethyl 3-[(2,6-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18681136
ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508782
ethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate
CID 18467655
ethyl 3-ethyl-2-methylbenzimidazole-5-carboxylate
CID 5297383
ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18680819
3-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18681118
ethyl 2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate
CID 18315443
ethyl 2-methyl-3-[(2-phenylphenyl)methyl]benzimidazole-5-carboxylate
CID 18681064
ethyl 2-benzyl-3-[(2-chlorophenyl)methyl]benzimidazole-5-carboxylate
CID 18680791

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate (CID 22508820) is ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(C)n(Cc3ccc(CC)cc3Cl)c2c1.
What is the InChIKey of ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate?
The InChIKey is DNKIKVVPDHUXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-4-14-6-7-16(17(21)10-14)12-23-13(3)22-18-9-8-15(11-19(18)23)20(24)25-5-2/h6-11H,4-5,12H2,1-3H3.
What are the key properties of ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate?
ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate has a molecular weight of 356.85 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 22508820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).