2-chloro-6,8-dimethyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]quinoline-3-carboxamide

C21H19ClN4O2 — CID 110617579

IUPAC2-chloro-6,8-dimethyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]quinoline-3-carboxamide
SMILESCc1cc(C)c2nc(Cl)c(C(=O)NCCn3c(=O)[nH]c4ccccc43)cc2c1
InChIInChI=1S/C21H19ClN4O2/c1-12-9-13(2)18-14(10-12)11-15(19(22)25-18)20(27)23-7-8-26-17-6-4-3-5-16(17)24-21(26)28/h3-6,9-11H,7-8H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyMGOMTICOTGHBNN-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.58
Rot. Bonds4

About 2-chloro-6,8-dimethyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]quinoline-3-carboxamide

2-chloro-6,8-dimethyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]quinoline-3-carboxamide (PubChem CID 110617579) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-chloro-6,8-dimethyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6,8-dimethyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]quinoline-3-carboxamide
PubChem CID110617579
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name2-chloro-6,8-dimethyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]quinoline-3-carboxamide
SMILESCc1cc(C)c2nc(Cl)c(C(=O)NCCn3c(=O)[nH]c4ccccc43)cc2c1
InChIInChI=1S/C21H19ClN4O2/c1-12-9-13(2)18-14(10-12)11-15(19(22)25-18)20(27)23-7-8-26-17-6-4-3-5-16(17)24-21(26)28/h3-6,9-11H,7-8H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyMGOMTICOTGHBNN-UHFFFAOYSA-N
XLogP3.58
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6,8-dimethyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]quinoline-3-carboxamide?
The IUPAC name of 2-chloro-6,8-dimethyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]quinoline-3-carboxamide (CID 110617579) is 2-chloro-6,8-dimethyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]quinoline-3-carboxamide.
What is the SMILES notation for 2-chloro-6,8-dimethyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]quinoline-3-carboxamide?
The canonical SMILES for 2-chloro-6,8-dimethyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]quinoline-3-carboxamide is Cc1cc(C)c2nc(Cl)c(C(=O)NCCn3c(=O)[nH]c4ccccc43)cc2c1.
What is the InChIKey of 2-chloro-6,8-dimethyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]quinoline-3-carboxamide?
The InChIKey is MGOMTICOTGHBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-12-9-13(2)18-14(10-12)11-15(19(22)25-18)20(27)23-7-8-26-17-6-4-3-5-16(17)24-21(26)28/h3-6,9-11H,7-8H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 2-chloro-6,8-dimethyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]quinoline-3-carboxamide?
2-chloro-6,8-dimethyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]quinoline-3-carboxamide has a molecular weight of 394.86 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6,8-dimethyl-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]quinoline-3-carboxamide is sourced from PubChem (CID 110617579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).