3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N'-[(4-fluorophenyl)methyl]benzenecarboximidamide;dihydrochloride

C17H18Cl4FN5 — CID 70456647

IUPAC3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N'-[(4-fluorophenyl)methyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\Cc1ccc(F)cc1)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIInChI=1S/C17H16Cl2FN5.2ClH/c18-13-7-11(8-14(19)15(13)25-17-22-5-6-23-17)16(21)24-9-10-1-3-12(20)4-2-10;;/h1-4,7-8H,5-6,9H2,(H2,21,24)(H2,22,23,25);2*1H
InChIKeyOBMHSAPBZRZJPB-UHFFFAOYSA-N
MW453.18 g/mol
LogP4.25
Rot. Bonds4

About 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N'-[(4-fluorophenyl)methyl]benzenecarboximidamide;dihydrochloride

3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N'-[(4-fluorophenyl)methyl]benzenecarboximidamide;dihydrochloride (PubChem CID 70456647) has the molecular formula C17H18Cl4FN5 and a molecular weight of 453.18 g/mol. Its IUPAC name is 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N'-[(4-fluorophenyl)methyl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N'-[(4-fluorophenyl)methyl]benzenecarboximidamide;dihydrochloride
PubChem CID70456647
Molecular FormulaC17H18Cl4FN5
Molecular Weight453.18 g/mol
Exact Mass451.03
IUPAC Name3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N'-[(4-fluorophenyl)methyl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.N/C(=N\Cc1ccc(F)cc1)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIInChI=1S/C17H16Cl2FN5.2ClH/c18-13-7-11(8-14(19)15(13)25-17-22-5-6-23-17)16(21)24-9-10-1-3-12(20)4-2-10;;/h1-4,7-8H,5-6,9H2,(H2,21,24)(H2,22,23,25);2*1H
InChIKeyOBMHSAPBZRZJPB-UHFFFAOYSA-N
XLogP4.25
TPSA74.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.18
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N'-[(4-fluorophenyl)methyl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N'-[(4-fluorophenyl)methyl]benzenecarboximidamide;dihydrochloride (CID 70456647) is 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N'-[(4-fluorophenyl)methyl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N'-[(4-fluorophenyl)methyl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N'-[(4-fluorophenyl)methyl]benzenecarboximidamide;dihydrochloride is Cl.Cl.N/C(=N\Cc1ccc(F)cc1)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N'-[(4-fluorophenyl)methyl]benzenecarboximidamide;dihydrochloride?
The InChIKey is OBMHSAPBZRZJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FN5.2ClH/c18-13-7-11(8-14(19)15(13)25-17-22-5-6-23-17)16(21)24-9-10-1-3-12(20)4-2-10;;/h1-4,7-8H,5-6,9H2,(H2,21,24)(H2,22,23,25);2*1H.
What are the key properties of 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N'-[(4-fluorophenyl)methyl]benzenecarboximidamide;dihydrochloride?
3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N'-[(4-fluorophenyl)methyl]benzenecarboximidamide;dihydrochloride has a molecular weight of 453.18 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-N'-[(4-fluorophenyl)methyl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 70456647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).