1-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]-2-propylguanidine;dihydrochloride

C19H27Cl2N7 — CID 162648277

IUPAC1-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]-2-propylguanidine;dihydrochloride
SMILESCCC/N=C(\N)Nc1ccc(Cc2ccc(NC3=NCCN3)cc2)cn1.Cl.Cl
InChIInChI=1S/C19H25N7.2ClH/c1-2-9-21-18(20)26-17-8-5-15(13-24-17)12-14-3-6-16(7-4-14)25-19-22-10-11-23-19;;/h3-8,13H,2,9-12H2,1H3,(H2,22,23,25)(H3,20,21,24,26);2*1H
InChIKeyOFLVIOYZWFGNNZ-UHFFFAOYSA-N
MW424.38 g/mol
LogP3.02
Rot. Bonds6

About 1-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]-2-propylguanidine;dihydrochloride

1-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]-2-propylguanidine;dihydrochloride (PubChem CID 162648277) has the molecular formula C19H27Cl2N7 and a molecular weight of 424.38 g/mol. Its IUPAC name is 1-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]-2-propylguanidine;dihydrochloride.

Molecular Properties

Compound Name1-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]-2-propylguanidine;dihydrochloride
PubChem CID162648277
Molecular FormulaC19H27Cl2N7
Molecular Weight424.38 g/mol
Exact Mass423.17
IUPAC Name1-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]-2-propylguanidine;dihydrochloride
SMILESCCC/N=C(\N)Nc1ccc(Cc2ccc(NC3=NCCN3)cc2)cn1.Cl.Cl
InChIInChI=1S/C19H25N7.2ClH/c1-2-9-21-18(20)26-17-8-5-15(13-24-17)12-14-3-6-16(7-4-14)25-19-22-10-11-23-19;;/h3-8,13H,2,9-12H2,1H3,(H2,22,23,25)(H3,20,21,24,26);2*1H
InChIKeyOFLVIOYZWFGNNZ-UHFFFAOYSA-N
XLogP3.02
TPSA99.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]-2-propylguanidine;dihydrochloride?
The IUPAC name of 1-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]-2-propylguanidine;dihydrochloride (CID 162648277) is 1-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]-2-propylguanidine;dihydrochloride.
What is the SMILES notation for 1-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]-2-propylguanidine;dihydrochloride?
The canonical SMILES for 1-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]-2-propylguanidine;dihydrochloride is CCC/N=C(\N)Nc1ccc(Cc2ccc(NC3=NCCN3)cc2)cn1.Cl.Cl.
What is the InChIKey of 1-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]-2-propylguanidine;dihydrochloride?
The InChIKey is OFLVIOYZWFGNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7.2ClH/c1-2-9-21-18(20)26-17-8-5-15(13-24-17)12-14-3-6-16(7-4-14)25-19-22-10-11-23-19;;/h3-8,13H,2,9-12H2,1H3,(H2,22,23,25)(H3,20,21,24,26);2*1H.
What are the key properties of 1-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]-2-propylguanidine;dihydrochloride?
1-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]-2-propylguanidine;dihydrochloride has a molecular weight of 424.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-2-pyridinyl]-2-propylguanidine;dihydrochloride is sourced from PubChem (CID 162648277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).