4-[3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride

C19H24Cl2N4O2 — CID 90664788

IUPAC4-[3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(OCCCOc2ccc(C3=NCCN3)cc2)cc1
InChIInChI=1S/C19H22N4O2.2ClH/c20-18(21)14-2-6-16(7-3-14)24-12-1-13-25-17-8-4-15(5-9-17)19-22-10-11-23-19;;/h2-9H,1,10-13H2,(H3,20,21)(H,22,23);2*1H
InChIKeyNSQUFHKXQGAISP-UHFFFAOYSA-N
MW411.33 g/mol
LogP3.01
Rot. Bonds8

About 4-[3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride

4-[3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride (PubChem CID 90664788) has the molecular formula C19H24Cl2N4O2 and a molecular weight of 411.33 g/mol. Its IUPAC name is 4-[3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-[3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride
PubChem CID90664788
Molecular FormulaC19H24Cl2N4O2
Molecular Weight411.33 g/mol
Exact Mass410.13
IUPAC Name4-[3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(OCCCOc2ccc(C3=NCCN3)cc2)cc1
InChIInChI=1S/C19H22N4O2.2ClH/c20-18(21)14-2-6-16(7-3-14)24-12-1-13-25-17-8-4-15(5-9-17)19-22-10-11-23-19;;/h2-9H,1,10-13H2,(H3,20,21)(H,22,23);2*1H
InChIKeyNSQUFHKXQGAISP-UHFFFAOYSA-N
XLogP3.01
TPSA92.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-[3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride (CID 90664788) is 4-[3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-[3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-[3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(OCCCOc2ccc(C3=NCCN3)cc2)cc1.
What is the InChIKey of 4-[3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride?
The InChIKey is NSQUFHKXQGAISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2.2ClH/c20-18(21)14-2-6-16(7-3-14)24-12-1-13-25-17-8-4-15(5-9-17)19-22-10-11-23-19;;/h2-9H,1,10-13H2,(H3,20,21)(H,22,23);2*1H.
What are the key properties of 4-[3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride?
4-[3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride has a molecular weight of 411.33 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]propoxy]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 90664788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).