(E)-1-(4-fluorophenyl)-N-methoxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-imine

C23H30FN3O2 — CID 71452737

IUPAC(E)-1-(4-fluorophenyl)-N-methoxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-imine
SMILESCO/N=C(\CCN1CCN(c2ccccc2OC(C)C)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H30FN3O2/c1-18(2)29-23-7-5-4-6-22(23)27-16-14-26(15-17-27)13-12-21(25-28-3)19-8-10-20(24)11-9-19/h4-11,18H,12-17H2,1-3H3/b25-21+
InChIKeyWVVWYADPMHXTDM-NJNXFGOHSA-N
MW399.51 g/mol
LogP4.18
Rot. Bonds8

About (E)-1-(4-fluorophenyl)-N-methoxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-imine

(E)-1-(4-fluorophenyl)-N-methoxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-imine (PubChem CID 71452737) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-N-methoxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-imine.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-N-methoxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-imine
PubChem CID71452737
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name(E)-1-(4-fluorophenyl)-N-methoxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-imine
SMILESCO/N=C(\CCN1CCN(c2ccccc2OC(C)C)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H30FN3O2/c1-18(2)29-23-7-5-4-6-22(23)27-16-14-26(15-17-27)13-12-21(25-28-3)19-8-10-20(24)11-9-19/h4-11,18H,12-17H2,1-3H3/b25-21+
InChIKeyWVVWYADPMHXTDM-NJNXFGOHSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-fluorophenyl)-N-methoxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-imine?
The IUPAC name of (E)-1-(4-fluorophenyl)-N-methoxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-imine (CID 71452737) is (E)-1-(4-fluorophenyl)-N-methoxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-imine.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-N-methoxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-imine?
The canonical SMILES for (E)-1-(4-fluorophenyl)-N-methoxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-imine is CO/N=C(\CCN1CCN(c2ccccc2OC(C)C)CC1)c1ccc(F)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-N-methoxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-imine?
The InChIKey is WVVWYADPMHXTDM-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-18(2)29-23-7-5-4-6-22(23)27-16-14-26(15-17-27)13-12-21(25-28-3)19-8-10-20(24)11-9-19/h4-11,18H,12-17H2,1-3H3/b25-21+.
What are the key properties of (E)-1-(4-fluorophenyl)-N-methoxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-imine?
(E)-1-(4-fluorophenyl)-N-methoxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-imine has a molecular weight of 399.51 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-N-methoxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-imine is sourced from PubChem (CID 71452737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).