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

C22H23F2N3O2 — CID 70297520

IUPAC(4R)-4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine
SMILESC=CCCOc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=C)c1
InChIInChI=1S/C22H23F2N3O2/c1-4-5-13-28-19-8-6-7-17(14-19)22(15(2)27(3)21(25)26-22)16-9-11-18(12-10-16)29-20(23)24/h4,6-12,14,20H,1-2,5,13H2,3H3,(H2,25,26)/t22-/m1/s1
InChIKeyGPJVUBGTDQPUMS-JOCHJYFZSA-N
MW399.44 g/mol
LogP4.26
Rot. Bonds8

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

(4R)-4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine (PubChem CID 70297520) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is (4R)-4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine.

Molecular Properties

Compound Name(4R)-4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine
PubChem CID70297520
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Name(4R)-4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine
SMILESC=CCCOc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=C)c1
InChIInChI=1S/C22H23F2N3O2/c1-4-5-13-28-19-8-6-7-17(14-19)22(15(2)27(3)21(25)26-22)16-9-11-18(12-10-16)29-20(23)24/h4,6-12,14,20H,1-2,5,13H2,3H3,(H2,25,26)/t22-/m1/s1
InChIKeyGPJVUBGTDQPUMS-JOCHJYFZSA-N
XLogP4.26
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine?
The IUPAC name of (4R)-4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine (CID 70297520) is (4R)-4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine.
What is the SMILES notation for (4R)-4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine?
The canonical SMILES for (4R)-4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine is C=CCCOc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=C)c1.
What is the InChIKey of (4R)-4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine?
The InChIKey is GPJVUBGTDQPUMS-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c1-4-5-13-28-19-8-6-7-17(14-19)22(15(2)27(3)21(25)26-22)16-9-11-18(12-10-16)29-20(23)24/h4,6-12,14,20H,1-2,5,13H2,3H3,(H2,25,26)/t22-/m1/s1.
What are the key properties of (4R)-4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine?
(4R)-4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine has a molecular weight of 399.44 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine is sourced from PubChem (CID 70297520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).