methyl 4-[2-(4-chlorophenyl)ethyl]-N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]piperazine-1-carboximidate

C23H26ClF2N3O — CID 123771700

IUPACmethyl 4-[2-(4-chlorophenyl)ethyl]-N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]piperazine-1-carboximidate
SMILESC=C(Cc1ccc(F)c(F)c1)/N=C(\OC)N1CCN(CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H26ClF2N3O/c1-17(15-19-5-8-21(25)22(26)16-19)27-23(30-2)29-13-11-28(12-14-29)10-9-18-3-6-20(24)7-4-18/h3-8,16H,1,9-15H2,2H3/b27-23-
InChIKeyBPKWAOMBHPEQMY-VYIQYICTSA-N
MW433.93 g/mol
LogP4.54
Rot. Bonds6

About methyl 4-[2-(4-chlorophenyl)ethyl]-N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]piperazine-1-carboximidate

methyl 4-[2-(4-chlorophenyl)ethyl]-N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]piperazine-1-carboximidate (PubChem CID 123771700) has the molecular formula C23H26ClF2N3O and a molecular weight of 433.93 g/mol. Its IUPAC name is methyl 4-[2-(4-chlorophenyl)ethyl]-N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]piperazine-1-carboximidate.

Molecular Properties

Compound Namemethyl 4-[2-(4-chlorophenyl)ethyl]-N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]piperazine-1-carboximidate
PubChem CID123771700
Molecular FormulaC23H26ClF2N3O
Molecular Weight433.93 g/mol
Exact Mass433.17
IUPAC Namemethyl 4-[2-(4-chlorophenyl)ethyl]-N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]piperazine-1-carboximidate
SMILESC=C(Cc1ccc(F)c(F)c1)/N=C(\OC)N1CCN(CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H26ClF2N3O/c1-17(15-19-5-8-21(25)22(26)16-19)27-23(30-2)29-13-11-28(12-14-29)10-9-18-3-6-20(24)7-4-18/h3-8,16H,1,9-15H2,2H3/b27-23-
InChIKeyBPKWAOMBHPEQMY-VYIQYICTSA-N
XLogP4.54
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 4-[2-(4-chlorophenyl)ethyl]-N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]piperazine-1-carboximidate?
The IUPAC name of methyl 4-[2-(4-chlorophenyl)ethyl]-N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]piperazine-1-carboximidate (CID 123771700) is methyl 4-[2-(4-chlorophenyl)ethyl]-N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]piperazine-1-carboximidate.
What is the SMILES notation for methyl 4-[2-(4-chlorophenyl)ethyl]-N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]piperazine-1-carboximidate?
The canonical SMILES for methyl 4-[2-(4-chlorophenyl)ethyl]-N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]piperazine-1-carboximidate is C=C(Cc1ccc(F)c(F)c1)/N=C(\OC)N1CCN(CCc2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 4-[2-(4-chlorophenyl)ethyl]-N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]piperazine-1-carboximidate?
The InChIKey is BPKWAOMBHPEQMY-VYIQYICTSA-N. The full InChI is InChI=1S/C23H26ClF2N3O/c1-17(15-19-5-8-21(25)22(26)16-19)27-23(30-2)29-13-11-28(12-14-29)10-9-18-3-6-20(24)7-4-18/h3-8,16H,1,9-15H2,2H3/b27-23-.
What are the key properties of methyl 4-[2-(4-chlorophenyl)ethyl]-N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]piperazine-1-carboximidate?
methyl 4-[2-(4-chlorophenyl)ethyl]-N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]piperazine-1-carboximidate has a molecular weight of 433.93 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-chlorophenyl)ethyl]-N-[3-(3,4-difluorophenyl)prop-1-en-2-yl]piperazine-1-carboximidate is sourced from PubChem (CID 123771700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).