N-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1,1-bis(4-methylpiperazin-1-yl)methanimine

C29H37FN6O — CID 18693383

IUPACN-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1,1-bis(4-methylpiperazin-1-yl)methanimine
SMILESCN1CCN(C(=Nc2cc(C(C)(C)c3ccc(-c4ccccc4F)cc3)no2)N2CCN(C)CC2)CC1
InChIInChI=1S/C29H37FN6O/c1-29(2,23-11-9-22(10-12-23)24-7-5-6-8-25(24)30)26-21-27(37-32-26)31-28(35-17-13-33(3)14-18-35)36-19-15-34(4)16-20-36/h5-12,21H,13-20H2,1-4H3
InChIKeyRZQQTZARQWMGDN-UHFFFAOYSA-N
MW504.65 g/mol
LogP4.29
Rot. Bonds4

About N-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1,1-bis(4-methylpiperazin-1-yl)methanimine

N-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1,1-bis(4-methylpiperazin-1-yl)methanimine (PubChem CID 18693383) has the molecular formula C29H37FN6O and a molecular weight of 504.65 g/mol. Its IUPAC name is N-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1,1-bis(4-methylpiperazin-1-yl)methanimine.

Molecular Properties

Compound NameN-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1,1-bis(4-methylpiperazin-1-yl)methanimine
PubChem CID18693383
Molecular FormulaC29H37FN6O
Molecular Weight504.65 g/mol
Exact Mass504.30
IUPAC NameN-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1,1-bis(4-methylpiperazin-1-yl)methanimine
SMILESCN1CCN(C(=Nc2cc(C(C)(C)c3ccc(-c4ccccc4F)cc3)no2)N2CCN(C)CC2)CC1
InChIInChI=1S/C29H37FN6O/c1-29(2,23-11-9-22(10-12-23)24-7-5-6-8-25(24)30)26-21-27(37-32-26)31-28(35-17-13-33(3)14-18-35)36-19-15-34(4)16-20-36/h5-12,21H,13-20H2,1-4H3
InChIKeyRZQQTZARQWMGDN-UHFFFAOYSA-N
XLogP4.29
TPSA51.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 54.29
H-Bond Donors ≤ 50
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 N-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1,1-bis(4-methylpiperazin-1-yl)methanimine?
The IUPAC name of N-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1,1-bis(4-methylpiperazin-1-yl)methanimine (CID 18693383) is N-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1,1-bis(4-methylpiperazin-1-yl)methanimine.
What is the SMILES notation for N-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1,1-bis(4-methylpiperazin-1-yl)methanimine?
The canonical SMILES for N-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1,1-bis(4-methylpiperazin-1-yl)methanimine is CN1CCN(C(=Nc2cc(C(C)(C)c3ccc(-c4ccccc4F)cc3)no2)N2CCN(C)CC2)CC1.
What is the InChIKey of N-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1,1-bis(4-methylpiperazin-1-yl)methanimine?
The InChIKey is RZQQTZARQWMGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O/c1-29(2,23-11-9-22(10-12-23)24-7-5-6-8-25(24)30)26-21-27(37-32-26)31-28(35-17-13-33(3)14-18-35)36-19-15-34(4)16-20-36/h5-12,21H,13-20H2,1-4H3.
What are the key properties of N-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1,1-bis(4-methylpiperazin-1-yl)methanimine?
N-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1,1-bis(4-methylpiperazin-1-yl)methanimine has a molecular weight of 504.65 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(2-fluorophenyl)phenyl]propan-2-yl]-1,2-oxazol-5-yl]-1,1-bis(4-methylpiperazin-1-yl)methanimine is sourced from PubChem (CID 18693383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).