1-[3-(1H-imidazol-5-yl)propyl]-2-[(4-iodophenyl)methyl]guanidine

C14H18IN5 — CID 10045474

IUPAC1-[3-(1H-imidazol-5-yl)propyl]-2-[(4-iodophenyl)methyl]guanidine
SMILESN/C(=N\Cc1ccc(I)cc1)NCCCc1cnc[nH]1
InChIInChI=1S/C14H18IN5/c15-12-5-3-11(4-6-12)8-19-14(16)18-7-1-2-13-9-17-10-20-13/h3-6,9-10H,1-2,7-8H2,(H,17,20)(H3,16,18,19)
InChIKeyZDWBAVJCYLOFNL-UHFFFAOYSA-N
MW383.24 g/mol
LogP2.05
Rot. Bonds6

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

1-[3-(1H-imidazol-5-yl)propyl]-2-[(4-iodophenyl)methyl]guanidine (PubChem CID 10045474) has the molecular formula C14H18IN5 and a molecular weight of 383.24 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-5-yl)propyl]-2-[(4-iodophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(1H-imidazol-5-yl)propyl]-2-[(4-iodophenyl)methyl]guanidine
PubChem CID10045474
Molecular FormulaC14H18IN5
Molecular Weight383.24 g/mol
Exact Mass383.06
IUPAC Name1-[3-(1H-imidazol-5-yl)propyl]-2-[(4-iodophenyl)methyl]guanidine
SMILESN/C(=N\Cc1ccc(I)cc1)NCCCc1cnc[nH]1
InChIInChI=1S/C14H18IN5/c15-12-5-3-11(4-6-12)8-19-14(16)18-7-1-2-13-9-17-10-20-13/h3-6,9-10H,1-2,7-8H2,(H,17,20)(H3,16,18,19)
InChIKeyZDWBAVJCYLOFNL-UHFFFAOYSA-N
XLogP2.05
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.05
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,2-bis[3-(1H-imidazol-5-yl)propyl]guanidine
CID 13499378
1-[3-(1H-imidazol-5-yl)propyl]-2-methylguanidine
CID 13499387
2-[3-(3,4-dichlorophenyl)sulfanylpropyl]-1-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 14244921
3-(1H-imidazol-5-yl)propyl 3-(4-iodophenyl)propanoate
CID 10620015
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-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propyl]guanidine
CID 19830954
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111042637
1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 15014658
2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
CID 155530379
2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine
CID 12991061
2-[3-[(4-bromophenyl)methyl-pyrimidin-2-ylamino]propyl]-1-[2-(1H-imidazol-5-yl)ethyl]guanidine
CID 54247865
1-[2-(N-benzyl-4-fluoroanilino)ethyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine;trihydrochloride
CID 70352586

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-imidazol-5-yl)propyl]-2-[(4-iodophenyl)methyl]guanidine?
The IUPAC name of 1-[3-(1H-imidazol-5-yl)propyl]-2-[(4-iodophenyl)methyl]guanidine (CID 10045474) is 1-[3-(1H-imidazol-5-yl)propyl]-2-[(4-iodophenyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(1H-imidazol-5-yl)propyl]-2-[(4-iodophenyl)methyl]guanidine?
The canonical SMILES for 1-[3-(1H-imidazol-5-yl)propyl]-2-[(4-iodophenyl)methyl]guanidine is N/C(=N\Cc1ccc(I)cc1)NCCCc1cnc[nH]1.
What is the InChIKey of 1-[3-(1H-imidazol-5-yl)propyl]-2-[(4-iodophenyl)methyl]guanidine?
The InChIKey is ZDWBAVJCYLOFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN5/c15-12-5-3-11(4-6-12)8-19-14(16)18-7-1-2-13-9-17-10-20-13/h3-6,9-10H,1-2,7-8H2,(H,17,20)(H3,16,18,19).
What are the key properties of 1-[3-(1H-imidazol-5-yl)propyl]-2-[(4-iodophenyl)methyl]guanidine?
1-[3-(1H-imidazol-5-yl)propyl]-2-[(4-iodophenyl)methyl]guanidine has a molecular weight of 383.24 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-5-yl)propyl]-2-[(4-iodophenyl)methyl]guanidine is sourced from PubChem (CID 10045474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).