(4R)-4-[4-(difluoromethoxy)phenyl]-1-methyl-4-[3-(2-methylbut-3-enoxy)phenyl]-5-methylideneimidazol-2-amine

C23H25F2N3O2 — CID 70298748

IUPAC(4R)-4-[4-(difluoromethoxy)phenyl]-1-methyl-4-[3-(2-methylbut-3-enoxy)phenyl]-5-methylideneimidazol-2-amine
SMILESC=CC(C)COc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=C)c1
InChIInChI=1S/C23H25F2N3O2/c1-5-15(2)14-29-20-8-6-7-18(13-20)23(16(3)28(4)22(26)27-23)17-9-11-19(12-10-17)30-21(24)25/h5-13,15,21H,1,3,14H2,2,4H3,(H2,26,27)/t15?,23-/m1/s1
InChIKeySOFXLDKRKXYVTD-RYDFDWSBSA-N
MW413.47 g/mol
LogP4.51
Rot. Bonds8

About (4R)-4-[4-(difluoromethoxy)phenyl]-1-methyl-4-[3-(2-methylbut-3-enoxy)phenyl]-5-methylideneimidazol-2-amine

(4R)-4-[4-(difluoromethoxy)phenyl]-1-methyl-4-[3-(2-methylbut-3-enoxy)phenyl]-5-methylideneimidazol-2-amine (PubChem CID 70298748) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is (4R)-4-[4-(difluoromethoxy)phenyl]-1-methyl-4-[3-(2-methylbut-3-enoxy)phenyl]-5-methylideneimidazol-2-amine.

Molecular Properties

Compound Name(4R)-4-[4-(difluoromethoxy)phenyl]-1-methyl-4-[3-(2-methylbut-3-enoxy)phenyl]-5-methylideneimidazol-2-amine
PubChem CID70298748
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC Name(4R)-4-[4-(difluoromethoxy)phenyl]-1-methyl-4-[3-(2-methylbut-3-enoxy)phenyl]-5-methylideneimidazol-2-amine
SMILESC=CC(C)COc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=C)c1
InChIInChI=1S/C23H25F2N3O2/c1-5-15(2)14-29-20-8-6-7-18(13-20)23(16(3)28(4)22(26)27-23)17-9-11-19(12-10-17)30-21(24)25/h5-13,15,21H,1,3,14H2,2,4H3,(H2,26,27)/t15?,23-/m1/s1
InChIKeySOFXLDKRKXYVTD-RYDFDWSBSA-N
XLogP4.51
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-(difluoromethoxy)phenyl]-1-methyl-4-[3-(2-methylbut-3-enoxy)phenyl]-5-methylideneimidazol-2-amine?
The IUPAC name of (4R)-4-[4-(difluoromethoxy)phenyl]-1-methyl-4-[3-(2-methylbut-3-enoxy)phenyl]-5-methylideneimidazol-2-amine (CID 70298748) is (4R)-4-[4-(difluoromethoxy)phenyl]-1-methyl-4-[3-(2-methylbut-3-enoxy)phenyl]-5-methylideneimidazol-2-amine.
What is the SMILES notation for (4R)-4-[4-(difluoromethoxy)phenyl]-1-methyl-4-[3-(2-methylbut-3-enoxy)phenyl]-5-methylideneimidazol-2-amine?
The canonical SMILES for (4R)-4-[4-(difluoromethoxy)phenyl]-1-methyl-4-[3-(2-methylbut-3-enoxy)phenyl]-5-methylideneimidazol-2-amine is C=CC(C)COc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=C)c1.
What is the InChIKey of (4R)-4-[4-(difluoromethoxy)phenyl]-1-methyl-4-[3-(2-methylbut-3-enoxy)phenyl]-5-methylideneimidazol-2-amine?
The InChIKey is SOFXLDKRKXYVTD-RYDFDWSBSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c1-5-15(2)14-29-20-8-6-7-18(13-20)23(16(3)28(4)22(26)27-23)17-9-11-19(12-10-17)30-21(24)25/h5-13,15,21H,1,3,14H2,2,4H3,(H2,26,27)/t15?,23-/m1/s1.
What are the key properties of (4R)-4-[4-(difluoromethoxy)phenyl]-1-methyl-4-[3-(2-methylbut-3-enoxy)phenyl]-5-methylideneimidazol-2-amine?
(4R)-4-[4-(difluoromethoxy)phenyl]-1-methyl-4-[3-(2-methylbut-3-enoxy)phenyl]-5-methylideneimidazol-2-amine has a molecular weight of 413.47 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-(difluoromethoxy)phenyl]-1-methyl-4-[3-(2-methylbut-3-enoxy)phenyl]-5-methylideneimidazol-2-amine is sourced from PubChem (CID 70298748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).