N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-fluorobenzamide

C27H28FN3O2 — CID 16977369

IUPACN-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-fluorobenzamide
SMILESCCc1ccc(OCCCn2c(CCNC(=O)c3ccc(F)cc3)nc3ccccc32)cc1
InChIInChI=1S/C27H28FN3O2/c1-2-20-8-14-23(15-9-20)33-19-5-18-31-25-7-4-3-6-24(25)30-26(31)16-17-29-27(32)21-10-12-22(28)13-11-21/h3-4,6-15H,2,5,16-19H2,1H3,(H,29,32)
InChIKeyDQQWFADVXSMRKF-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.18
Rot. Bonds10

About N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-fluorobenzamide

N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-fluorobenzamide (PubChem CID 16977369) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-fluorobenzamide
PubChem CID16977369
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC NameN-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-fluorobenzamide
SMILESCCc1ccc(OCCCn2c(CCNC(=O)c3ccc(F)cc3)nc3ccccc32)cc1
InChIInChI=1S/C27H28FN3O2/c1-2-20-8-14-23(15-9-20)33-19-5-18-31-25-7-4-3-6-24(25)30-26(31)16-17-29-27(32)21-10-12-22(28)13-11-21/h3-4,6-15H,2,5,16-19H2,1H3,(H,29,32)
InChIKeyDQQWFADVXSMRKF-UHFFFAOYSA-N
XLogP5.18
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976598
N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]propanamide
CID 16974334
4-fluoro-N-[2-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977358
4-chloro-N-[5-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991498
4-chloro-N-[3-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
CID 16984617
N-[5-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-4-fluorobenzamide
CID 16991791
2-(4-chlorophenyl)-N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16979490
4-fluoro-N-[5-[1-(4-phenoxybutyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991802
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975801
4-methoxy-N-[2-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976738
N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976602
N-[[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]methyl]-2-fluorobenzamide
CID 17007826

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-fluorobenzamide (CID 16977369) is N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-fluorobenzamide is CCc1ccc(OCCCn2c(CCNC(=O)c3ccc(F)cc3)nc3ccccc32)cc1.
What is the InChIKey of N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-fluorobenzamide?
The InChIKey is DQQWFADVXSMRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-2-20-8-14-23(15-9-20)33-19-5-18-31-25-7-4-3-6-24(25)30-26(31)16-17-29-27(32)21-10-12-22(28)13-11-21/h3-4,6-15H,2,5,16-19H2,1H3,(H,29,32).
What are the key properties of N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-fluorobenzamide?
N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-fluorobenzamide has a molecular weight of 445.54 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 16977369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).