1-ethyl-5-fluoro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]benzimidazol-2-amine

C21H26FN3O3 — CID 75523505

IUPAC1-ethyl-5-fluoro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]benzimidazol-2-amine
SMILESCCn1c(NCc2ccc(OC)c(OCCCOC)c2)nc2cc(F)ccc21
InChIInChI=1S/C21H26FN3O3/c1-4-25-18-8-7-16(22)13-17(18)24-21(25)23-14-15-6-9-19(27-3)20(12-15)28-11-5-10-26-2/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,24)
InChIKeyMPNSHENULOCZTD-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.23
Rot. Bonds10

About 1-ethyl-5-fluoro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]benzimidazol-2-amine

1-ethyl-5-fluoro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]benzimidazol-2-amine (PubChem CID 75523505) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-ethyl-5-fluoro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-ethyl-5-fluoro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]benzimidazol-2-amine
PubChem CID75523505
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name1-ethyl-5-fluoro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]benzimidazol-2-amine
SMILESCCn1c(NCc2ccc(OC)c(OCCCOC)c2)nc2cc(F)ccc21
InChIInChI=1S/C21H26FN3O3/c1-4-25-18-8-7-16(22)13-17(18)24-21(25)23-14-15-6-9-19(27-3)20(12-15)28-11-5-10-26-2/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,24)
InChIKeyMPNSHENULOCZTD-UHFFFAOYSA-N
XLogP4.23
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
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-ethyl-5-fluoro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]benzimidazol-2-amine?
The IUPAC name of 1-ethyl-5-fluoro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]benzimidazol-2-amine (CID 75523505) is 1-ethyl-5-fluoro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]benzimidazol-2-amine.
What is the SMILES notation for 1-ethyl-5-fluoro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]benzimidazol-2-amine?
The canonical SMILES for 1-ethyl-5-fluoro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]benzimidazol-2-amine is CCn1c(NCc2ccc(OC)c(OCCCOC)c2)nc2cc(F)ccc21.
What is the InChIKey of 1-ethyl-5-fluoro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]benzimidazol-2-amine?
The InChIKey is MPNSHENULOCZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-4-25-18-8-7-16(22)13-17(18)24-21(25)23-14-15-6-9-19(27-3)20(12-15)28-11-5-10-26-2/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,24).
What are the key properties of 1-ethyl-5-fluoro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]benzimidazol-2-amine?
1-ethyl-5-fluoro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]benzimidazol-2-amine has a molecular weight of 387.46 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-fluoro-N-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]benzimidazol-2-amine is sourced from PubChem (CID 75523505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).