methyl N-[2-methyl-1-[4-octyl-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate

C25H37F3N2O — CID 131981442

IUPACmethyl N-[2-methyl-1-[4-octyl-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILESCCCCCCCCc1ccc(C(/N=C(\OC)C2CCCN2)=C(C)C)cc1C(F)(F)F
InChIInChI=1S/C25H37F3N2O/c1-5-6-7-8-9-10-12-19-14-15-20(17-21(19)25(26,27)28)23(18(2)3)30-24(31-4)22-13-11-16-29-22/h14-15,17,22,29H,5-13,16H2,1-4H3/b30-24-
InChIKeyWNKLROZVCDKGEK-KRUMMXJUSA-N
MW438.58 g/mol
LogP7.16
Rot. Bonds10

About methyl N-[2-methyl-1-[4-octyl-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate

methyl N-[2-methyl-1-[4-octyl-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (PubChem CID 131981442) has the molecular formula C25H37F3N2O and a molecular weight of 438.58 g/mol. Its IUPAC name is methyl N-[2-methyl-1-[4-octyl-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

Molecular Properties

Compound Namemethyl N-[2-methyl-1-[4-octyl-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
PubChem CID131981442
Molecular FormulaC25H37F3N2O
Molecular Weight438.58 g/mol
Exact Mass438.29
IUPAC Namemethyl N-[2-methyl-1-[4-octyl-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILESCCCCCCCCc1ccc(C(/N=C(\OC)C2CCCN2)=C(C)C)cc1C(F)(F)F
InChIInChI=1S/C25H37F3N2O/c1-5-6-7-8-9-10-12-19-14-15-20(17-21(19)25(26,27)28)23(18(2)3)30-24(31-4)22-13-11-16-29-22/h14-15,17,22,29H,5-13,16H2,1-4H3/b30-24-
InChIKeyWNKLROZVCDKGEK-KRUMMXJUSA-N
XLogP7.16
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

N-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-1-pyrrolidin-2-ylethanimine
CID 123256396
methyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981166
methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981169
methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate
CID 131981173
methyl N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981245
methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981266
methyl N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981322
methyl 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate
CID 131981337
methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981351
methyl N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981466
methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981473
methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate
CID 131981478

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-methyl-1-[4-octyl-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The IUPAC name of methyl N-[2-methyl-1-[4-octyl-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (CID 131981442) is methyl N-[2-methyl-1-[4-octyl-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.
What is the SMILES notation for methyl N-[2-methyl-1-[4-octyl-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The canonical SMILES for methyl N-[2-methyl-1-[4-octyl-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is CCCCCCCCc1ccc(C(/N=C(\OC)C2CCCN2)=C(C)C)cc1C(F)(F)F.
What is the InChIKey of methyl N-[2-methyl-1-[4-octyl-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The InChIKey is WNKLROZVCDKGEK-KRUMMXJUSA-N. The full InChI is InChI=1S/C25H37F3N2O/c1-5-6-7-8-9-10-12-19-14-15-20(17-21(19)25(26,27)28)23(18(2)3)30-24(31-4)22-13-11-16-29-22/h14-15,17,22,29H,5-13,16H2,1-4H3/b30-24-.
What are the key properties of methyl N-[2-methyl-1-[4-octyl-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
methyl N-[2-methyl-1-[4-octyl-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate has a molecular weight of 438.58 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-methyl-1-[4-octyl-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 131981442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).