1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine

C22H25F2N5 — CID 15014658

IUPAC1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
SMILESN/C(=N\CCCc1cnc[nH]1)NCCC(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C22H25F2N5/c23-18-6-1-4-16(12-18)21(17-5-2-7-19(24)13-17)9-11-28-22(25)27-10-3-8-20-14-26-15-29-20/h1-2,4-7,12-15,21H,3,8-11H2,(H,26,29)(H3,25,27,28)
InChIKeyJTGBMYIABMPZQP-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.75
Rot. Bonds9

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

1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine (PubChem CID 15014658) has the molecular formula C22H25F2N5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
PubChem CID15014658
Molecular FormulaC22H25F2N5
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Name1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
SMILESN/C(=N\CCCc1cnc[nH]1)NCCC(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C22H25F2N5/c23-18-6-1-4-16(12-18)21(17-5-2-7-19(24)13-17)9-11-28-22(25)27-10-3-8-20-14-26-15-29-20/h1-2,4-7,12-15,21H,3,8-11H2,(H,26,29)(H3,25,27,28)
InChIKeyJTGBMYIABMPZQP-UHFFFAOYSA-N
XLogP3.75
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.75
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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Related Compounds

1-[3-(3-fluorophenyl)-3-(4-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 15014654
1-[3-(4-fluorophenyl)-3-pyridin-3-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 14660380
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
2-[3-(3-fluorophenyl)propyl]-1-(3-methylbutyl)guanidine
CID 111807126
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 25150701
2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 14244921
2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[(3-nitrophenyl)methylsulfanyl]ethyl]guanidine
CID 14601069
3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate
CID 45268095
ethyl N-[N-[3-(3,4-difluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
CID 54545235
2-[3-(1H-imidazol-5-yl)propyl]-1-[3-[(5-methyl-2-pyridinyl)methylamino]propyl]guanidine
CID 57078596
1-[3-(1H-imidazol-5-yl)propyl]-2-methylguanidine
CID 13499387

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The IUPAC name of 1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine (CID 15014658) is 1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine is N/C(=N\CCCc1cnc[nH]1)NCCC(c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of 1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The InChIKey is JTGBMYIABMPZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5/c23-18-6-1-4-16(12-18)21(17-5-2-7-19(24)13-17)9-11-28-22(25)27-10-3-8-20-14-26-15-29-20/h1-2,4-7,12-15,21H,3,8-11H2,(H,26,29)(H3,25,27,28).
What are the key properties of 1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine has a molecular weight of 397.47 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine is sourced from PubChem (CID 15014658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).