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

C21H24Cl2N6 — CID 10094258

IUPAC1-[3-(3,4-dichlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
SMILESN/C(=N\CCCc1cnc[nH]1)NCCC(c1ccc(Cl)c(Cl)c1)c1ccccn1
InChIInChI=1S/C21H24Cl2N6/c22-18-7-6-15(12-19(18)23)17(20-5-1-2-9-26-20)8-11-28-21(24)27-10-3-4-16-13-25-14-29-16/h1-2,5-7,9,12-14,17H,3-4,8,10-11H2,(H,25,29)(H3,24,27,28)
InChIKeyGHJQICOITUKHSP-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.17
Rot. Bonds9

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

1-[3-(3,4-dichlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine (PubChem CID 10094258) has the molecular formula C21H24Cl2N6 and a molecular weight of 431.37 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
PubChem CID10094258
Molecular FormulaC21H24Cl2N6
Molecular Weight431.37 g/mol
Exact Mass430.14
IUPAC Name1-[3-(3,4-dichlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
SMILESN/C(=N\CCCc1cnc[nH]1)NCCC(c1ccc(Cl)c(Cl)c1)c1ccccn1
InChIInChI=1S/C21H24Cl2N6/c22-18-7-6-15(12-19(18)23)17(20-5-1-2-9-26-20)8-11-28-21(24)27-10-3-4-16-13-25-14-29-16/h1-2,5-7,9,12-14,17H,3-4,8,10-11H2,(H,25,29)(H3,24,27,28)
InChIKeyGHJQICOITUKHSP-UHFFFAOYSA-N
XLogP4.17
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.17
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-(3,4-dichlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine (CID 10094258) is 1-[3-(3,4-dichlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine is N/C(=N\CCCc1cnc[nH]1)NCCC(c1ccc(Cl)c(Cl)c1)c1ccccn1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
The InChIKey is GHJQICOITUKHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6/c22-18-7-6-15(12-19(18)23)17(20-5-1-2-9-26-20)8-11-28-21(24)27-10-3-4-16-13-25-14-29-16/h1-2,5-7,9,12-14,17H,3-4,8,10-11H2,(H,25,29)(H3,24,27,28).
What are the key properties of 1-[3-(3,4-dichlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?
1-[3-(3,4-dichlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine has a molecular weight of 431.37 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine is sourced from PubChem (CID 10094258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).