2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide

C25H25FN4 — CID 3007950

IUPAC2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2nc(-c3ccc(CCc4ccc(F)cc4)cc3)[nH]c2c1
InChIInChI=1S/C25H25FN4/c1-16(2)28-24(27)20-11-14-22-23(15-20)30-25(29-22)19-9-5-17(6-10-19)3-4-18-7-12-21(26)13-8-18/h5-16H,3-4H2,1-2H3,(H2,27,28)(H,29,30)
InChIKeyVPDWNCTXEOLQCM-UHFFFAOYSA-N
MW400.50 g/mol
LogP5.27
Rot. Bonds6

About 2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide

2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide (PubChem CID 3007950) has the molecular formula C25H25FN4 and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
PubChem CID3007950
Molecular FormulaC25H25FN4
Molecular Weight400.50 g/mol
Exact Mass400.21
IUPAC Name2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2nc(-c3ccc(CCc4ccc(F)cc4)cc3)[nH]c2c1
InChIInChI=1S/C25H25FN4/c1-16(2)28-24(27)20-11-14-22-23(15-20)30-25(29-22)19-9-5-17(6-10-19)3-4-18-7-12-21(26)13-8-18/h5-16H,3-4H2,1-2H3,(H2,27,28)(H,29,30)
InChIKeyVPDWNCTXEOLQCM-UHFFFAOYSA-N
XLogP5.27
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 4915580
N'-butyl-2-[4-[2-[4-[6-(N'-butylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 11399319
N'-hydroxy-2-[4-[6-(N'-hydroxycarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 147189272
2-[4-[N-methyl-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]anilino]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 164947538
N'-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)-3H-benzimidazole-5-carboximidamide
CID 4915581
2-(4-oxo-2-phenylchromen-6-yl)-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 5274479
3-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]propan-1-amine
CID 82305555
2-[4-[2-fluoro-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]-2-methylphenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
CID 164980010
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23915823
2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 10227902
N'-pentan-3-yl-2-[4-[4-[6-[1-(pentan-3-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-3H-benzimidazole-5-carboximidamide
CID 165062251
N'-hexyl-2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboximidamide;hydrochloride
CID 135925102

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide (CID 3007950) is 2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide is CC(C)/N=C(\N)c1ccc2nc(-c3ccc(CCc4ccc(F)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
The InChIKey is VPDWNCTXEOLQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4/c1-16(2)28-24(27)20-11-14-22-23(15-20)30-25(29-22)19-9-5-17(6-10-19)3-4-18-7-12-21(26)13-8-18/h5-16H,3-4H2,1-2H3,(H2,27,28)(H,29,30).
What are the key properties of 2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide has a molecular weight of 400.50 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 3007950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).