1-[2-(benzylamino)ethyl]-2-(furan-2-yl)-N,N-dimethylbenzimidazol-4-amine;2,2,2-trifluoroacetic acid

C24H25F3N4O3 — CID 44525777

IUPAC1-[2-(benzylamino)ethyl]-2-(furan-2-yl)-N,N-dimethylbenzimidazol-4-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cccc2c1nc(-c1ccco1)n2CCNCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O.C2HF3O2/c1-25(2)18-10-6-11-19-21(18)24-22(20-12-7-15-27-20)26(19)14-13-23-16-17-8-4-3-5-9-17;3-2(4,5)1(6)7/h3-12,15,23H,13-14,16H2,1-2H3;(H,6,7)
InChIKeyBDAGREWQEPLDNZ-UHFFFAOYSA-N
MW474.48 g/mol
LogP4.79
Rot. Bonds7

About 1-[2-(benzylamino)ethyl]-2-(furan-2-yl)-N,N-dimethylbenzimidazol-4-amine;2,2,2-trifluoroacetic acid

1-[2-(benzylamino)ethyl]-2-(furan-2-yl)-N,N-dimethylbenzimidazol-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44525777) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is 1-[2-(benzylamino)ethyl]-2-(furan-2-yl)-N,N-dimethylbenzimidazol-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(benzylamino)ethyl]-2-(furan-2-yl)-N,N-dimethylbenzimidazol-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44525777
Molecular FormulaC24H25F3N4O3
Molecular Weight474.48 g/mol
Exact Mass474.19
IUPAC Name1-[2-(benzylamino)ethyl]-2-(furan-2-yl)-N,N-dimethylbenzimidazol-4-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cccc2c1nc(-c1ccco1)n2CCNCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O.C2HF3O2/c1-25(2)18-10-6-11-19-21(18)24-22(20-12-7-15-27-20)26(19)14-13-23-16-17-8-4-3-5-9-17;3-2(4,5)1(6)7/h3-12,15,23H,13-14,16H2,1-2H3;(H,6,7)
InChIKeyBDAGREWQEPLDNZ-UHFFFAOYSA-N
XLogP4.79
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[2-(benzylamino)ethyl]-2-(furan-2-yl)-N,N-dimethylbenzimidazol-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(benzylamino)ethyl]-2-(furan-2-yl)-N,N-dimethylbenzimidazol-4-amine;2,2,2-trifluoroacetic acid (CID 44525777) is 1-[2-(benzylamino)ethyl]-2-(furan-2-yl)-N,N-dimethylbenzimidazol-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(benzylamino)ethyl]-2-(furan-2-yl)-N,N-dimethylbenzimidazol-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(benzylamino)ethyl]-2-(furan-2-yl)-N,N-dimethylbenzimidazol-4-amine;2,2,2-trifluoroacetic acid is CN(C)c1cccc2c1nc(-c1ccco1)n2CCNCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(benzylamino)ethyl]-2-(furan-2-yl)-N,N-dimethylbenzimidazol-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BDAGREWQEPLDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O.C2HF3O2/c1-25(2)18-10-6-11-19-21(18)24-22(20-12-7-15-27-20)26(19)14-13-23-16-17-8-4-3-5-9-17;3-2(4,5)1(6)7/h3-12,15,23H,13-14,16H2,1-2H3;(H,6,7).
What are the key properties of 1-[2-(benzylamino)ethyl]-2-(furan-2-yl)-N,N-dimethylbenzimidazol-4-amine;2,2,2-trifluoroacetic acid?
1-[2-(benzylamino)ethyl]-2-(furan-2-yl)-N,N-dimethylbenzimidazol-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 474.48 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylamino)ethyl]-2-(furan-2-yl)-N,N-dimethylbenzimidazol-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).