2-[[1-(2-ethoxyethyl)-6-(4-fluorophenyl)benzimidazol-2-yl]methylamino]-2-methylpropanamide

C22H27FN4O2 — CID 58532089

IUPAC2-[[1-(2-ethoxyethyl)-6-(4-fluorophenyl)benzimidazol-2-yl]methylamino]-2-methylpropanamide
SMILESCCOCCn1c(CNC(C)(C)C(N)=O)nc2ccc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C22H27FN4O2/c1-4-29-12-11-27-19-13-16(15-5-8-17(23)9-6-15)7-10-18(19)26-20(27)14-25-22(2,3)21(24)28/h5-10,13,25H,4,11-12,14H2,1-3H3,(H2,24,28)
InChIKeyIVIKHJIQDRNHQR-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.23
Rot. Bonds9

About 2-[[1-(2-ethoxyethyl)-6-(4-fluorophenyl)benzimidazol-2-yl]methylamino]-2-methylpropanamide

2-[[1-(2-ethoxyethyl)-6-(4-fluorophenyl)benzimidazol-2-yl]methylamino]-2-methylpropanamide (PubChem CID 58532089) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[[1-(2-ethoxyethyl)-6-(4-fluorophenyl)benzimidazol-2-yl]methylamino]-2-methylpropanamide.

Molecular Properties

Compound Name2-[[1-(2-ethoxyethyl)-6-(4-fluorophenyl)benzimidazol-2-yl]methylamino]-2-methylpropanamide
PubChem CID58532089
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name2-[[1-(2-ethoxyethyl)-6-(4-fluorophenyl)benzimidazol-2-yl]methylamino]-2-methylpropanamide
SMILESCCOCCn1c(CNC(C)(C)C(N)=O)nc2ccc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C22H27FN4O2/c1-4-29-12-11-27-19-13-16(15-5-8-17(23)9-6-15)7-10-18(19)26-20(27)14-25-22(2,3)21(24)28/h5-10,13,25H,4,11-12,14H2,1-3H3,(H2,24,28)
InChIKeyIVIKHJIQDRNHQR-UHFFFAOYSA-N
XLogP3.23
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-ethoxyethyl)-6-(4-fluorophenyl)benzimidazol-2-yl]methylamino]-2-methylpropanamide?
The IUPAC name of 2-[[1-(2-ethoxyethyl)-6-(4-fluorophenyl)benzimidazol-2-yl]methylamino]-2-methylpropanamide (CID 58532089) is 2-[[1-(2-ethoxyethyl)-6-(4-fluorophenyl)benzimidazol-2-yl]methylamino]-2-methylpropanamide.
What is the SMILES notation for 2-[[1-(2-ethoxyethyl)-6-(4-fluorophenyl)benzimidazol-2-yl]methylamino]-2-methylpropanamide?
The canonical SMILES for 2-[[1-(2-ethoxyethyl)-6-(4-fluorophenyl)benzimidazol-2-yl]methylamino]-2-methylpropanamide is CCOCCn1c(CNC(C)(C)C(N)=O)nc2ccc(-c3ccc(F)cc3)cc21.
What is the InChIKey of 2-[[1-(2-ethoxyethyl)-6-(4-fluorophenyl)benzimidazol-2-yl]methylamino]-2-methylpropanamide?
The InChIKey is IVIKHJIQDRNHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-4-29-12-11-27-19-13-16(15-5-8-17(23)9-6-15)7-10-18(19)26-20(27)14-25-22(2,3)21(24)28/h5-10,13,25H,4,11-12,14H2,1-3H3,(H2,24,28).
What are the key properties of 2-[[1-(2-ethoxyethyl)-6-(4-fluorophenyl)benzimidazol-2-yl]methylamino]-2-methylpropanamide?
2-[[1-(2-ethoxyethyl)-6-(4-fluorophenyl)benzimidazol-2-yl]methylamino]-2-methylpropanamide has a molecular weight of 398.48 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-ethoxyethyl)-6-(4-fluorophenyl)benzimidazol-2-yl]methylamino]-2-methylpropanamide is sourced from PubChem (CID 58532089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).