methyl N'-(3-phenylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate

C19H19F3N2O2 — CID 7237395

IUPACmethyl N'-(3-phenylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
SMILESCO/C(=N\CCCc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O2/c1-26-18(23-12-6-9-14-7-3-2-4-8-14)24-17(25)15-10-5-11-16(13-15)19(20,21)22/h2-5,7-8,10-11,13H,6,9,12H2,1H3,(H,23,24,25)
InChIKeyDFHCJUTZWFIQOA-UHFFFAOYSA-N
MW364.37 g/mol
LogP4.07
Rot. Bonds5

About methyl N'-(3-phenylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate

methyl N'-(3-phenylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate (PubChem CID 7237395) has the molecular formula C19H19F3N2O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is methyl N'-(3-phenylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate.

Molecular Properties

Compound Namemethyl N'-(3-phenylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
PubChem CID7237395
Molecular FormulaC19H19F3N2O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Namemethyl N'-(3-phenylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate
SMILESCO/C(=N\CCCc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O2/c1-26-18(23-12-6-9-14-7-3-2-4-8-14)24-17(25)15-10-5-11-16(13-15)19(20,21)22/h2-5,7-8,10-11,13H,6,9,12H2,1H3,(H,23,24,25)
InChIKeyDFHCJUTZWFIQOA-UHFFFAOYSA-N
XLogP4.07
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 54.07
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-benzoyl)-N''-phenethyl-guanidine
CID 22149251
N-(4-Methyl-benzoyl)-N''-(4-phenyl-butyl)-guanidine
CID 9819588
N-Benzyl-N''-(4-methyl-benzoyl)-guanidine
CID 11780499
N-(4-Methyl-benzoyl)-N''-(3-phenyl-propyl)-guanidine
CID 22149200
N-(2-Methyl-benzoyl)-N''-(4-phenyl-butyl)-guanidine
CID 22149271
N-(4-Methyl-benzoyl)-N''-(5-phenyl-pentyl)-guanidine
CID 22149344
N-{3-oxo-2-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1,2,4-thiadiazol-5-yl}benzenecarboxamide
CID 4303516
methyl N,N'-bis(4-methylbenzoyl)carbamimidoselenoate
CID 24755072
methyl N,N'-dibenzoylcarbamimidoselenoate
CID 44443213
ethyl N,N'-dibenzoylcarbamimidoselenoate
CID 44443219
propan-2-yl N,N'-dibenzoylcarbamimidoselenoate
CID 44443224
methyl N,N'-bis[4-(trifluoromethyl)benzoyl]carbamimidoselenoate
CID 44443244

Frequently Asked Questions

What is the IUPAC name of methyl N'-(3-phenylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
The IUPAC name of methyl N'-(3-phenylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate (CID 7237395) is methyl N'-(3-phenylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate.
What is the SMILES notation for methyl N'-(3-phenylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
The canonical SMILES for methyl N'-(3-phenylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate is CO/C(=N\CCCc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl N'-(3-phenylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
The InChIKey is DFHCJUTZWFIQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2/c1-26-18(23-12-6-9-14-7-3-2-4-8-14)24-17(25)15-10-5-11-16(13-15)19(20,21)22/h2-5,7-8,10-11,13H,6,9,12H2,1H3,(H,23,24,25).
What are the key properties of methyl N'-(3-phenylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate?
methyl N'-(3-phenylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate has a molecular weight of 364.37 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(3-phenylpropyl)-N-[3-(trifluoromethyl)benzoyl]carbamimidate is sourced from PubChem (CID 7237395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).