2-[3-(1H-imidazol-5-yl)propyl]-1-[3-[(5-methyl-2-pyridinyl)methylamino]propyl]guanidine

C17H27N7 — CID 57078596

IUPAC2-[3-(1H-imidazol-5-yl)propyl]-1-[3-[(5-methyl-2-pyridinyl)methylamino]propyl]guanidine
SMILESCc1ccc(CNCCCN/C(N)=N/CCCc2cnc[nH]2)nc1
InChIInChI=1S/C17H27N7/c1-14-5-6-16(23-10-14)11-19-7-3-9-22-17(18)21-8-2-4-15-12-20-13-24-15/h5-6,10,12-13,19H,2-4,7-9,11H2,1H3,(H,20,24)(H3,18,21,22)
InChIKeyGGJHXLAWGVRATH-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.13
Rot. Bonds10

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

2-[3-(1H-imidazol-5-yl)propyl]-1-[3-[(5-methyl-2-pyridinyl)methylamino]propyl]guanidine (PubChem CID 57078596) has the molecular formula C17H27N7 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-[(5-methyl-2-pyridinyl)methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-(1H-imidazol-5-yl)propyl]-1-[3-[(5-methyl-2-pyridinyl)methylamino]propyl]guanidine
PubChem CID57078596
Molecular FormulaC17H27N7
Molecular Weight329.45 g/mol
Exact Mass329.23
IUPAC Name2-[3-(1H-imidazol-5-yl)propyl]-1-[3-[(5-methyl-2-pyridinyl)methylamino]propyl]guanidine
SMILESCc1ccc(CNCCCN/C(N)=N/CCCc2cnc[nH]2)nc1
InChIInChI=1S/C17H27N7/c1-14-5-6-16(23-10-14)11-19-7-3-9-22-17(18)21-8-2-4-15-12-20-13-24-15/h5-6,10,12-13,19H,2-4,7-9,11H2,1H3,(H,20,24)(H3,18,21,22)
InChIKeyGGJHXLAWGVRATH-UHFFFAOYSA-N
XLogP1.13
TPSA104.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

1,2-bis[3-(1H-imidazol-5-yl)propyl]guanidine
CID 13499378
1-[2-(1H-imidazol-5-yl)ethyl]-2-[3-[methyl-(5-methyl-2-pyridinyl)amino]propyl]guanidine
CID 151722745
2-[4-(1H-imidazol-5-yl)butyl]-1-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 13499361
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
1-[3-(1H-imidazol-5-yl)propyl]-2-[(4-iodophenyl)methyl]guanidine
CID 10045474
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-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 15014658
1-[3-(1H-imidazol-5-yl)propyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propyl]guanidine
CID 19830954
N-[(5-methyl-2-pyridinyl)methyl]butan-1-amine
CID 80708848
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 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-[(5-methyl-2-pyridinyl)methylamino]propyl]guanidine?
The IUPAC name of 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-[(5-methyl-2-pyridinyl)methylamino]propyl]guanidine (CID 57078596) is 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-[(5-methyl-2-pyridinyl)methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-[(5-methyl-2-pyridinyl)methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-[(5-methyl-2-pyridinyl)methylamino]propyl]guanidine is Cc1ccc(CNCCCN/C(N)=N/CCCc2cnc[nH]2)nc1.
What is the InChIKey of 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-[(5-methyl-2-pyridinyl)methylamino]propyl]guanidine?
The InChIKey is GGJHXLAWGVRATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7/c1-14-5-6-16(23-10-14)11-19-7-3-9-22-17(18)21-8-2-4-15-12-20-13-24-15/h5-6,10,12-13,19H,2-4,7-9,11H2,1H3,(H,20,24)(H3,18,21,22).
What are the key properties of 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-[(5-methyl-2-pyridinyl)methylamino]propyl]guanidine?
2-[3-(1H-imidazol-5-yl)propyl]-1-[3-[(5-methyl-2-pyridinyl)methylamino]propyl]guanidine has a molecular weight of 329.45 g/mol, XLogP of 1.13, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-[(5-methyl-2-pyridinyl)methylamino]propyl]guanidine is sourced from PubChem (CID 57078596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).