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

C21H25ClN6 — CID 14660359

IUPAC1-[3-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
SMILESN/C(=N\CCCc1cnc[nH]1)NCCC(c1cccc(Cl)c1)c1ccccn1
InChIInChI=1S/C21H25ClN6/c22-17-6-3-5-16(13-17)19(20-8-1-2-10-25-20)9-12-27-21(23)26-11-4-7-18-14-24-15-28-18/h1-3,5-6,8,10,13-15,19H,4,7,9,11-12H2,(H,24,28)(H3,23,26,27)
InChIKeyWOFSEDMIUMNYEJ-UHFFFAOYSA-N
MW396.93 g/mol
LogP3.52
Rot. Bonds9

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

1-[3-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine (PubChem CID 14660359) has the molecular formula C21H25ClN6 and a molecular weight of 396.93 g/mol. Its IUPAC name is 1-[3-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[3-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
PubChem CID14660359
Molecular FormulaC21H25ClN6
Molecular Weight396.93 g/mol
Exact Mass396.18
IUPAC Name1-[3-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
SMILESN/C(=N\CCCc1cnc[nH]1)NCCC(c1cccc(Cl)c1)c1ccccn1
InChIInChI=1S/C21H25ClN6/c22-17-6-3-5-16(13-17)19(20-8-1-2-10-25-20)9-12-27-21(23)26-11-4-7-18-14-24-15-28-18/h1-3,5-6,8,10,13-15,19H,4,7,9,11-12H2,(H,24,28)(H3,23,26,27)
InChIKeyWOFSEDMIUMNYEJ-UHFFFAOYSA-N
XLogP3.52
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.93
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The IUPAC name of 1-[3-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine (CID 14660359) is 1-[3-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-[3-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-[3-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine is N/C(=N\CCCc1cnc[nH]1)NCCC(c1cccc(Cl)c1)c1ccccn1.
What is the InChIKey of 1-[3-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The InChIKey is WOFSEDMIUMNYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6/c22-17-6-3-5-16(13-17)19(20-8-1-2-10-25-20)9-12-27-21(23)26-11-4-7-18-14-24-15-28-18/h1-3,5-6,8,10,13-15,19H,4,7,9,11-12H2,(H,24,28)(H3,23,26,27).
What are the key properties of 1-[3-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
1-[3-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine has a molecular weight of 396.93 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine is sourced from PubChem (CID 14660359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).