N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide;hydrochloride

C28H33ClF3N3O — CID 45261713

IUPACN'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide;hydrochloride
SMILESCC(C)N(CCOc1ccc(/N=C(/Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1)C(C)C.Cl
InChIInChI=1S/C28H32F3N3O.ClH/c1-20(2)34(21(3)4)17-18-35-26-15-13-24(14-16-26)32-27(22-9-6-5-7-10-22)33-25-12-8-11-23(19-25)28(29,30)31;/h5-16,19-21H,17-18H2,1-4H3,(H,32,33);1H
InChIKeyKIMMTDPJKKOLLK-UHFFFAOYSA-N
MW520.04 g/mol
LogP7.82
Rot. Bonds9

About N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide;hydrochloride

N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide;hydrochloride (PubChem CID 45261713) has the molecular formula C28H33ClF3N3O and a molecular weight of 520.04 g/mol. Its IUPAC name is N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide;hydrochloride
PubChem CID45261713
Molecular FormulaC28H33ClF3N3O
Molecular Weight520.04 g/mol
Exact Mass519.23
IUPAC NameN'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide;hydrochloride
SMILESCC(C)N(CCOc1ccc(/N=C(/Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1)C(C)C.Cl
InChIInChI=1S/C28H32F3N3O.ClH/c1-20(2)34(21(3)4)17-18-35-26-15-13-24(14-16-26)32-27(22-9-6-5-7-10-22)33-25-12-8-11-23(19-25)28(29,30)31;/h5-16,19-21H,17-18H2,1-4H3,(H,32,33);1H
InChIKeyKIMMTDPJKKOLLK-UHFFFAOYSA-N
XLogP7.82
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.04
LogP ≤ 57.82
H-Bond Donors ≤ 51
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 N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide;hydrochloride?
The IUPAC name of N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide;hydrochloride (CID 45261713) is N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide;hydrochloride is CC(C)N(CCOc1ccc(/N=C(/Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1)C(C)C.Cl.
What is the InChIKey of N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide;hydrochloride?
The InChIKey is KIMMTDPJKKOLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O.ClH/c1-20(2)34(21(3)4)17-18-35-26-15-13-24(14-16-26)32-27(22-9-6-5-7-10-22)33-25-12-8-11-23(19-25)28(29,30)31;/h5-16,19-21H,17-18H2,1-4H3,(H,32,33);1H.
What are the key properties of N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide;hydrochloride?
N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide;hydrochloride has a molecular weight of 520.04 g/mol, XLogP of 7.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 45261713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).