1-[3-(4-fluorophenyl)-4-phenylbutyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine

C23H28FN5 — CID 14660389

IUPAC1-[3-(4-fluorophenyl)-4-phenylbutyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
SMILESN/C(=N\CCCc1cnc[nH]1)NCCC(Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H28FN5/c24-21-10-8-19(9-11-21)20(15-18-5-2-1-3-6-18)12-14-28-23(25)27-13-4-7-22-16-26-17-29-22/h1-3,5-6,8-11,16-17,20H,4,7,12-15H2,(H,26,29)(H3,25,27,28)
InChIKeyONAVRKQWVRBIKW-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.80
Rot. Bonds10

About 1-[3-(4-fluorophenyl)-4-phenylbutyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine

1-[3-(4-fluorophenyl)-4-phenylbutyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine (PubChem CID 14660389) has the molecular formula C23H28FN5 and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-4-phenylbutyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-4-phenylbutyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
PubChem CID14660389
Molecular FormulaC23H28FN5
Molecular Weight393.51 g/mol
Exact Mass393.23
IUPAC Name1-[3-(4-fluorophenyl)-4-phenylbutyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
SMILESN/C(=N\CCCc1cnc[nH]1)NCCC(Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H28FN5/c24-21-10-8-19(9-11-21)20(15-18-5-2-1-3-6-18)12-14-28-23(25)27-13-4-7-22-16-26-17-29-22/h1-3,5-6,8-11,16-17,20H,4,7,12-15H2,(H,26,29)(H3,25,27,28)
InChIKeyONAVRKQWVRBIKW-UHFFFAOYSA-N
XLogP3.80
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-4-phenylbutyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The IUPAC name of 1-[3-(4-fluorophenyl)-4-phenylbutyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine (CID 14660389) is 1-[3-(4-fluorophenyl)-4-phenylbutyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-4-phenylbutyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-[3-(4-fluorophenyl)-4-phenylbutyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine is N/C(=N\CCCc1cnc[nH]1)NCCC(Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-4-phenylbutyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The InChIKey is ONAVRKQWVRBIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5/c24-21-10-8-19(9-11-21)20(15-18-5-2-1-3-6-18)12-14-28-23(25)27-13-4-7-22-16-26-17-29-22/h1-3,5-6,8-11,16-17,20H,4,7,12-15H2,(H,26,29)(H3,25,27,28).
What are the key properties of 1-[3-(4-fluorophenyl)-4-phenylbutyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
1-[3-(4-fluorophenyl)-4-phenylbutyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine has a molecular weight of 393.51 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-4-phenylbutyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine is sourced from PubChem (CID 14660389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).