[2-[3-(dimethylamino)propoxymethylamino]-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone

C20H23FN4O2 — CID 166777811

IUPAC[2-[3-(dimethylamino)propoxymethylamino]-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone
SMILESCN(C)CCCOCNc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C20H23FN4O2/c1-25(2)10-3-11-27-13-22-20-23-17-9-6-15(12-18(17)24-20)19(26)14-4-7-16(21)8-5-14/h4-9,12H,3,10-11,13H2,1-2H3,(H2,22,23,24)
InChIKeyDDCUSZMTAMELCV-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.27
Rot. Bonds9

About [2-[3-(dimethylamino)propoxymethylamino]-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone

[2-[3-(dimethylamino)propoxymethylamino]-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone (PubChem CID 166777811) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is [2-[3-(dimethylamino)propoxymethylamino]-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-[3-(dimethylamino)propoxymethylamino]-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone
PubChem CID166777811
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name[2-[3-(dimethylamino)propoxymethylamino]-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone
SMILESCN(C)CCCOCNc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C20H23FN4O2/c1-25(2)10-3-11-27-13-22-20-23-17-9-6-15(12-18(17)24-20)19(26)14-4-7-16(21)8-5-14/h4-9,12H,3,10-11,13H2,1-2H3,(H2,22,23,24)
InChIKeyDDCUSZMTAMELCV-UHFFFAOYSA-N
XLogP3.27
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylamino)propoxymethylamino]-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [2-[3-(dimethylamino)propoxymethylamino]-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone (CID 166777811) is [2-[3-(dimethylamino)propoxymethylamino]-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [2-[3-(dimethylamino)propoxymethylamino]-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [2-[3-(dimethylamino)propoxymethylamino]-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone is CN(C)CCCOCNc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of [2-[3-(dimethylamino)propoxymethylamino]-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone?
The InChIKey is DDCUSZMTAMELCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2/c1-25(2)10-3-11-27-13-22-20-23-17-9-6-15(12-18(17)24-20)19(26)14-4-7-16(21)8-5-14/h4-9,12H,3,10-11,13H2,1-2H3,(H2,22,23,24).
What are the key properties of [2-[3-(dimethylamino)propoxymethylamino]-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone?
[2-[3-(dimethylamino)propoxymethylamino]-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone has a molecular weight of 370.43 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylamino)propoxymethylamino]-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 166777811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).