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

C22H28N6O — CID 14660350

IUPAC2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]guanidine
SMILESCOc1ccc(C(CCN/C(N)=N/CCCc2cnc[nH]2)c2ccccn2)cc1
InChIInChI=1S/C22H28N6O/c1-29-19-9-7-17(8-10-19)20(21-6-2-3-12-25-21)11-14-27-22(23)26-13-4-5-18-15-24-16-28-18/h2-3,6-10,12,15-16,20H,4-5,11,13-14H2,1H3,(H,24,28)(H3,23,26,27)
InChIKeyNJSDMTVYWHLODK-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.87
Rot. Bonds10

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

2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]guanidine (PubChem CID 14660350) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]guanidine.

Molecular Properties

Compound Name2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]guanidine
PubChem CID14660350
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]guanidine
SMILESCOc1ccc(C(CCN/C(N)=N/CCCc2cnc[nH]2)c2ccccn2)cc1
InChIInChI=1S/C22H28N6O/c1-29-19-9-7-17(8-10-19)20(21-6-2-3-12-25-21)11-14-27-22(23)26-13-4-5-18-15-24-16-28-18/h2-3,6-10,12,15-16,20H,4-5,11,13-14H2,1H3,(H,24,28)(H3,23,26,27)
InChIKeyNJSDMTVYWHLODK-UHFFFAOYSA-N
XLogP2.87
TPSA101.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.87
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]guanidine?
The IUPAC name of 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]guanidine (CID 14660350) is 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]guanidine.
What is the SMILES notation for 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]guanidine?
The canonical SMILES for 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]guanidine is COc1ccc(C(CCN/C(N)=N/CCCc2cnc[nH]2)c2ccccn2)cc1.
What is the InChIKey of 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]guanidine?
The InChIKey is NJSDMTVYWHLODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-29-19-9-7-17(8-10-19)20(21-6-2-3-12-25-21)11-14-27-22(23)26-13-4-5-18-15-24-16-28-18/h2-3,6-10,12,15-16,20H,4-5,11,13-14H2,1H3,(H,24,28)(H3,23,26,27).
What are the key properties of 2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]guanidine?
2-[3-(1H-imidazol-5-yl)propyl]-1-[3-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]guanidine has a molecular weight of 392.51 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 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-(4-methoxyphenyl)-3-pyridin-2-ylpropyl]guanidine is sourced from PubChem (CID 14660350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).