ethyl 3-[(2,4-dichlorophenyl)methylamino]-2-oxo-1H-benzimidazole-5-carboxylate

C17H15Cl2N3O3 — CID 22388346

IUPACethyl 3-[(2,4-dichlorophenyl)methylamino]-2-oxo-1H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(=O)n(NCc3ccc(Cl)cc3Cl)c2c1
InChIInChI=1S/C17H15Cl2N3O3/c1-2-25-16(23)10-4-6-14-15(7-10)22(17(24)21-14)20-9-11-3-5-12(18)8-13(11)19/h3-8,20H,2,9H2,1H3,(H,21,24)
InChIKeyLDWZPJQPTHFJBL-UHFFFAOYSA-N
MW380.23 g/mol
LogP3.56
Rot. Bonds5

About ethyl 3-[(2,4-dichlorophenyl)methylamino]-2-oxo-1H-benzimidazole-5-carboxylate

ethyl 3-[(2,4-dichlorophenyl)methylamino]-2-oxo-1H-benzimidazole-5-carboxylate (PubChem CID 22388346) has the molecular formula C17H15Cl2N3O3 and a molecular weight of 380.23 g/mol. Its IUPAC name is ethyl 3-[(2,4-dichlorophenyl)methylamino]-2-oxo-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,4-dichlorophenyl)methylamino]-2-oxo-1H-benzimidazole-5-carboxylate
PubChem CID22388346
Molecular FormulaC17H15Cl2N3O3
Molecular Weight380.23 g/mol
Exact Mass379.05
IUPAC Nameethyl 3-[(2,4-dichlorophenyl)methylamino]-2-oxo-1H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(=O)n(NCc3ccc(Cl)cc3Cl)c2c1
InChIInChI=1S/C17H15Cl2N3O3/c1-2-25-16(23)10-4-6-14-15(7-10)22(17(24)21-14)20-9-11-3-5-12(18)8-13(11)19/h3-8,20H,2,9H2,1H3,(H,21,24)
InChIKeyLDWZPJQPTHFJBL-UHFFFAOYSA-N
XLogP3.56
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-dichlorophenyl)methylamino]-2-oxo-1H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 3-[(2,4-dichlorophenyl)methylamino]-2-oxo-1H-benzimidazole-5-carboxylate (CID 22388346) is ethyl 3-[(2,4-dichlorophenyl)methylamino]-2-oxo-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(2,4-dichlorophenyl)methylamino]-2-oxo-1H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(2,4-dichlorophenyl)methylamino]-2-oxo-1H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2[nH]c(=O)n(NCc3ccc(Cl)cc3Cl)c2c1.
What is the InChIKey of ethyl 3-[(2,4-dichlorophenyl)methylamino]-2-oxo-1H-benzimidazole-5-carboxylate?
The InChIKey is LDWZPJQPTHFJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O3/c1-2-25-16(23)10-4-6-14-15(7-10)22(17(24)21-14)20-9-11-3-5-12(18)8-13(11)19/h3-8,20H,2,9H2,1H3,(H,21,24).
What are the key properties of ethyl 3-[(2,4-dichlorophenyl)methylamino]-2-oxo-1H-benzimidazole-5-carboxylate?
ethyl 3-[(2,4-dichlorophenyl)methylamino]-2-oxo-1H-benzimidazole-5-carboxylate has a molecular weight of 380.23 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-dichlorophenyl)methylamino]-2-oxo-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 22388346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).