N'-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethane-1,2-diamine

C25H27FN4O — CID 164618541

IUPACN'-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethane-1,2-diamine
SMILESCOc1ccc(CCNCCNc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H27FN4O/c1-31-22-12-8-19(9-13-22)14-15-27-16-17-28-25-29-23-4-2-3-5-24(23)30(25)18-20-6-10-21(26)11-7-20/h2-13,27H,14-18H2,1H3,(H,28,29)
InChIKeyWPHXKGQRMJLVQT-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.48
Rot. Bonds10

About N'-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethane-1,2-diamine

N'-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethane-1,2-diamine (PubChem CID 164618541) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is N'-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethane-1,2-diamine
PubChem CID164618541
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC NameN'-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethane-1,2-diamine
SMILESCOc1ccc(CCNCCNc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H27FN4O/c1-31-22-12-8-19(9-13-22)14-15-27-16-17-28-25-29-23-4-2-3-5-24(23)30(25)18-20-6-10-21(26)11-7-20/h2-13,27H,14-18H2,1H3,(H,28,29)
InChIKeyWPHXKGQRMJLVQT-UHFFFAOYSA-N
XLogP4.48
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.48
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 N'-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethane-1,2-diamine (CID 164618541) is N'-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethane-1,2-diamine is COc1ccc(CCNCCNc2nc3ccccc3n2Cc2ccc(F)cc2)cc1.
What is the InChIKey of N'-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethane-1,2-diamine?
The InChIKey is WPHXKGQRMJLVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-31-22-12-8-19(9-13-22)14-15-27-16-17-28-25-29-23-4-2-3-5-24(23)30(25)18-20-6-10-21(26)11-7-20/h2-13,27H,14-18H2,1H3,(H,28,29).
What are the key properties of N'-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethane-1,2-diamine?
N'-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethane-1,2-diamine has a molecular weight of 418.52 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 164618541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).