4-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-ethylcarbonimidoyl]phenol

C20H24ClN3O — CID 135426054

IUPAC4-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-ethylcarbonimidoyl]phenol
SMILESCC/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(O)cc1
InChIInChI=1S/C20H24ClN3O/c1-2-20(17-5-9-19(25)10-6-17)22-24-13-11-23(12-14-24)15-16-3-7-18(21)8-4-16/h3-10,25H,2,11-15H2,1H3/b22-20+
InChIKeyCBPLVKCMVOQJCC-LSDHQDQOSA-N
MW357.89 g/mol
LogP3.98
Rot. Bonds5

About 4-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-ethylcarbonimidoyl]phenol

4-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-ethylcarbonimidoyl]phenol (PubChem CID 135426054) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is 4-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-ethylcarbonimidoyl]phenol.

Molecular Properties

Compound Name4-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-ethylcarbonimidoyl]phenol
PubChem CID135426054
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC Name4-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-ethylcarbonimidoyl]phenol
SMILESCC/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(O)cc1
InChIInChI=1S/C20H24ClN3O/c1-2-20(17-5-9-19(25)10-6-17)22-24-13-11-23(12-14-24)15-16-3-7-18(21)8-4-16/h3-10,25H,2,11-15H2,1H3/b22-20+
InChIKeyCBPLVKCMVOQJCC-LSDHQDQOSA-N
XLogP3.98
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-ethylcarbonimidoyl]phenol?
The IUPAC name of 4-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-ethylcarbonimidoyl]phenol (CID 135426054) is 4-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-ethylcarbonimidoyl]phenol.
What is the SMILES notation for 4-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-ethylcarbonimidoyl]phenol?
The canonical SMILES for 4-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-ethylcarbonimidoyl]phenol is CC/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(O)cc1.
What is the InChIKey of 4-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-ethylcarbonimidoyl]phenol?
The InChIKey is CBPLVKCMVOQJCC-LSDHQDQOSA-N. The full InChI is InChI=1S/C20H24ClN3O/c1-2-20(17-5-9-19(25)10-6-17)22-24-13-11-23(12-14-24)15-16-3-7-18(21)8-4-16/h3-10,25H,2,11-15H2,1H3/b22-20+.
What are the key properties of 4-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-ethylcarbonimidoyl]phenol?
4-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-ethylcarbonimidoyl]phenol has a molecular weight of 357.89 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-C-ethylcarbonimidoyl]phenol is sourced from PubChem (CID 135426054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).