N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-(4-fluorophenyl)benzenecarboximidamide;hydrobromide

C27H33BrFN3O — CID 45261711

IUPACN-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-(4-fluorophenyl)benzenecarboximidamide;hydrobromide
SMILESBr.CC(C)N(CCOc1ccc(N/C(=N/c2ccc(F)cc2)c2ccccc2)cc1)C(C)C
InChIInChI=1S/C27H32FN3O.BrH/c1-20(2)31(21(3)4)18-19-32-26-16-14-25(15-17-26)30-27(22-8-6-5-7-9-22)29-24-12-10-23(28)11-13-24;/h5-17,20-21H,18-19H2,1-4H3,(H,29,30);1H
InChIKeyRVTPNAPHNLVVDD-UHFFFAOYSA-N
MW514.48 g/mol
LogP7.09
Rot. Bonds9

About N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-(4-fluorophenyl)benzenecarboximidamide;hydrobromide

N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-(4-fluorophenyl)benzenecarboximidamide;hydrobromide (PubChem CID 45261711) has the molecular formula C27H33BrFN3O and a molecular weight of 514.48 g/mol. Its IUPAC name is N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-(4-fluorophenyl)benzenecarboximidamide;hydrobromide.

Molecular Properties

Compound NameN-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-(4-fluorophenyl)benzenecarboximidamide;hydrobromide
PubChem CID45261711
Molecular FormulaC27H33BrFN3O
Molecular Weight514.48 g/mol
Exact Mass513.18
IUPAC NameN-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-(4-fluorophenyl)benzenecarboximidamide;hydrobromide
SMILESBr.CC(C)N(CCOc1ccc(N/C(=N/c2ccc(F)cc2)c2ccccc2)cc1)C(C)C
InChIInChI=1S/C27H32FN3O.BrH/c1-20(2)31(21(3)4)18-19-32-26-16-14-25(15-17-26)30-27(22-8-6-5-7-9-22)29-24-12-10-23(28)11-13-24;/h5-17,20-21H,18-19H2,1-4H3,(H,29,30);1H
InChIKeyRVTPNAPHNLVVDD-UHFFFAOYSA-N
XLogP7.09
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 57.09
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'-(4-fluorophenyl)benzenecarboximidamide;hydrobromide?
The IUPAC name of N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-(4-fluorophenyl)benzenecarboximidamide;hydrobromide (CID 45261711) is N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-(4-fluorophenyl)benzenecarboximidamide;hydrobromide.
What is the SMILES notation for N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-(4-fluorophenyl)benzenecarboximidamide;hydrobromide?
The canonical SMILES for N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-(4-fluorophenyl)benzenecarboximidamide;hydrobromide is Br.CC(C)N(CCOc1ccc(N/C(=N/c2ccc(F)cc2)c2ccccc2)cc1)C(C)C.
What is the InChIKey of N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-(4-fluorophenyl)benzenecarboximidamide;hydrobromide?
The InChIKey is RVTPNAPHNLVVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O.BrH/c1-20(2)31(21(3)4)18-19-32-26-16-14-25(15-17-26)30-27(22-8-6-5-7-9-22)29-24-12-10-23(28)11-13-24;/h5-17,20-21H,18-19H2,1-4H3,(H,29,30);1H.
What are the key properties of N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-(4-fluorophenyl)benzenecarboximidamide;hydrobromide?
N-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N'-(4-fluorophenyl)benzenecarboximidamide;hydrobromide has a molecular weight of 514.48 g/mol, XLogP of 7.09, 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'-(4-fluorophenyl)benzenecarboximidamide;hydrobromide is sourced from PubChem (CID 45261711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).