methyl 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate

C22H31F3N2O — CID 131981337

IUPACmethyl 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate
SMILESC=C(/N=C(\OC)C1CCCN1CC)c1ccc(CCCCC)c(C(F)(F)F)c1
InChIInChI=1S/C22H31F3N2O/c1-5-7-8-10-17-12-13-18(15-19(17)22(23,24)25)16(3)26-21(28-4)20-11-9-14-27(20)6-2/h12-13,15,20H,3,5-11,14H2,1-2,4H3/b26-21-
InChIKeyQDWXNRYJTXEUKC-QLYXXIJNSA-N
MW396.50 g/mol
LogP5.94
Rot. Bonds8

About methyl 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate

methyl 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate (PubChem CID 131981337) has the molecular formula C22H31F3N2O and a molecular weight of 396.50 g/mol. Its IUPAC name is methyl 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate.

Molecular Properties

Compound Namemethyl 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate
PubChem CID131981337
Molecular FormulaC22H31F3N2O
Molecular Weight396.50 g/mol
Exact Mass396.24
IUPAC Namemethyl 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate
SMILESC=C(/N=C(\OC)C1CCCN1CC)c1ccc(CCCCC)c(C(F)(F)F)c1
InChIInChI=1S/C22H31F3N2O/c1-5-7-8-10-17-12-13-18(15-19(17)22(23,24)25)16(3)26-21(28-4)20-11-9-14-27(20)6-2/h12-13,15,20H,3,5-11,14H2,1-2,4H3/b26-21-
InChIKeyQDWXNRYJTXEUKC-QLYXXIJNSA-N
XLogP5.94
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.50
LogP ≤ 55.94
H-Bond Donors ≤ 50
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

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
(2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide
CID 131981350
methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981351
methyl N-[2-methyl-1-[4-octyl-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981442
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 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate?
The IUPAC name of methyl 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate (CID 131981337) is methyl 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate.
What is the SMILES notation for methyl 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate?
The canonical SMILES for methyl 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate is C=C(/N=C(\OC)C1CCCN1CC)c1ccc(CCCCC)c(C(F)(F)F)c1.
What is the InChIKey of methyl 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate?
The InChIKey is QDWXNRYJTXEUKC-QLYXXIJNSA-N. The full InChI is InChI=1S/C22H31F3N2O/c1-5-7-8-10-17-12-13-18(15-19(17)22(23,24)25)16(3)26-21(28-4)20-11-9-14-27(20)6-2/h12-13,15,20H,3,5-11,14H2,1-2,4H3/b26-21-.
What are the key properties of methyl 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate?
methyl 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate has a molecular weight of 396.50 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 131981337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).