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

C21H25BrN6 — CID 10003410

IUPAC1-[3-(4-bromophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
SMILESN/C(=N\CCCc1cnc[nH]1)NCCC(c1ccc(Br)cc1)c1ccccn1
InChIInChI=1S/C21H25BrN6/c22-17-8-6-16(7-9-17)19(20-5-1-2-11-25-20)10-13-27-21(23)26-12-3-4-18-14-24-15-28-18/h1-2,5-9,11,14-15,19H,3-4,10,12-13H2,(H,24,28)(H3,23,26,27)
InChIKeyUDRSKXKDDPXGOH-UHFFFAOYSA-N
MW441.38 g/mol
LogP3.63
Rot. Bonds9

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

1-[3-(4-bromophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine (PubChem CID 10003410) has the molecular formula C21H25BrN6 and a molecular weight of 441.38 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
PubChem CID10003410
Molecular FormulaC21H25BrN6
Molecular Weight441.38 g/mol
Exact Mass440.13
IUPAC Name1-[3-(4-bromophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
SMILESN/C(=N\CCCc1cnc[nH]1)NCCC(c1ccc(Br)cc1)c1ccccn1
InChIInChI=1S/C21H25BrN6/c22-17-8-6-16(7-9-17)19(20-5-1-2-11-25-20)10-13-27-21(23)26-12-3-4-18-14-24-15-28-18/h1-2,5-9,11,14-15,19H,3-4,10,12-13H2,(H,24,28)(H3,23,26,27)
InChIKeyUDRSKXKDDPXGOH-UHFFFAOYSA-N
XLogP3.63
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 53.63
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-(4-bromophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The IUPAC name of 1-[3-(4-bromophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine (CID 10003410) is 1-[3-(4-bromophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-[3-(4-bromophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-[3-(4-bromophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine is N/C(=N\CCCc1cnc[nH]1)NCCC(c1ccc(Br)cc1)c1ccccn1.
What is the InChIKey of 1-[3-(4-bromophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The InChIKey is UDRSKXKDDPXGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6/c22-17-8-6-16(7-9-17)19(20-5-1-2-11-25-20)10-13-27-21(23)26-12-3-4-18-14-24-15-28-18/h1-2,5-9,11,14-15,19H,3-4,10,12-13H2,(H,24,28)(H3,23,26,27).
What are the key properties of 1-[3-(4-bromophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
1-[3-(4-bromophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine has a molecular weight of 441.38 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine is sourced from PubChem (CID 10003410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).