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

C21H25FN6 — CID 14660380

IUPAC1-[3-(4-fluorophenyl)-3-pyridin-3-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
SMILESN/C(=N\CCCc1cnc[nH]1)NCCC(c1ccc(F)cc1)c1cccnc1
InChIInChI=1S/C21H25FN6/c22-18-7-5-16(6-8-18)20(17-3-1-10-24-13-17)9-12-27-21(23)26-11-2-4-19-14-25-15-28-19/h1,3,5-8,10,13-15,20H,2,4,9,11-12H2,(H,25,28)(H3,23,26,27)
InChIKeyKTMAFZLSQIGBSH-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.00
Rot. Bonds9

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

1-[3-(4-fluorophenyl)-3-pyridin-3-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine (PubChem CID 14660380) has the molecular formula C21H25FN6 and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-3-pyridin-3-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-3-pyridin-3-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
PubChem CID14660380
Molecular FormulaC21H25FN6
Molecular Weight380.47 g/mol
Exact Mass380.21
IUPAC Name1-[3-(4-fluorophenyl)-3-pyridin-3-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
SMILESN/C(=N\CCCc1cnc[nH]1)NCCC(c1ccc(F)cc1)c1cccnc1
InChIInChI=1S/C21H25FN6/c22-18-7-5-16(6-8-18)20(17-3-1-10-24-13-17)9-12-27-21(23)26-11-2-4-19-14-25-15-28-19/h1,3,5-8,10,13-15,20H,2,4,9,11-12H2,(H,25,28)(H3,23,26,27)
InChIKeyKTMAFZLSQIGBSH-UHFFFAOYSA-N
XLogP3.00
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

1-[3-(3-fluorophenyl)-3-(4-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 15014654
1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 15014658
1,2-bis[3-(1H-imidazol-5-yl)propyl]guanidine
CID 13499378
1-[2-(N-benzyl-4-fluoroanilino)ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine;trihydrochloride
CID 70352586
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 25150701
3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate
CID 45268095
2-[3-(1H-imidazol-5-yl)propyl]-1-[3-[(5-methyl-2-pyridinyl)methylamino]propyl]guanidine
CID 57078596
2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 14244921
ethyl N-[N-[3-(3,4-difluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
CID 54545235
1-[3-(1H-imidazol-5-yl)propyl]-2-methylguanidine
CID 13499387
2-[2-(1H-imidazol-5-yl)ethyl]-1-phenylguanidine
CID 10331400
2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine
CID 14601069

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-3-pyridin-3-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The IUPAC name of 1-[3-(4-fluorophenyl)-3-pyridin-3-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine (CID 14660380) is 1-[3-(4-fluorophenyl)-3-pyridin-3-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-3-pyridin-3-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-[3-(4-fluorophenyl)-3-pyridin-3-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine is N/C(=N\CCCc1cnc[nH]1)NCCC(c1ccc(F)cc1)c1cccnc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-3-pyridin-3-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The InChIKey is KTMAFZLSQIGBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6/c22-18-7-5-16(6-8-18)20(17-3-1-10-24-13-17)9-12-27-21(23)26-11-2-4-19-14-25-15-28-19/h1,3,5-8,10,13-15,20H,2,4,9,11-12H2,(H,25,28)(H3,23,26,27).
What are the key properties of 1-[3-(4-fluorophenyl)-3-pyridin-3-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
1-[3-(4-fluorophenyl)-3-pyridin-3-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine has a molecular weight of 380.47 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-3-pyridin-3-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine is sourced from PubChem (CID 14660380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).