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

C22H23F2N3O2 — CID 70298026

IUPAC4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine
SMILESC=CCCOc1cccc(C2(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)
InChIKeyGPJVUBGTDQPUMS-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.26
Rot. Bonds8

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

4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine (PubChem CID 70298026) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine.

Molecular Properties

Compound Name4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine
PubChem CID70298026
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Name4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine
SMILESC=CCCOc1cccc(C2(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)
InChIKeyGPJVUBGTDQPUMS-UHFFFAOYSA-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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Related Compounds

(R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(4-fluoro-3-(3-fluoropropoxy)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 16113206
(R)-2-amino-4-(3-(2,2-difluoroethoxy)-4-fluorophenyl)-4-(4-(difluoromethoxy)-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 25069561
(R)-2-amino-4-(3-(cyclopropylmethoxy)phenyl)-4-(4-(difluoromethoxy)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 52941677
(R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(3-(3,3-difluoropropoxy)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 52943334
(R)-2-amino-4-(3-(2,2-difluoroethoxy)phenyl)-4-(4-(difluoromethoxy)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 52943373
(R)-2-amino-4-(3-(2,2-difluoroethoxy)-4-fluorophenyl)-4-(4-(difluoromethoxy)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 52946545
(R)-2-amino-4-(3-(4,4-difluorobut-3-enyloxy)-4-fluorophenyl)-4-(4-(difluoromethoxy)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 52948201
(R)-2-amino-4-(3-(4,4-difluorobut-3-enyloxy)phenyl)-4-(4-(difluoromethoxy)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 52949465
(R)-2-amino-4-(4-(difluoromethoxy)phenyl)-1-methyl-4-(3-(3,3,3-trifluoropropoxy)phenyl)-1H-imidazol-5(4H)-one
CID 52942212
(R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(4-fluoro-3-(2-fluoroethoxy)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 52947103
(R)-2-amino-4-(4-(difluoromethoxy)phenyl)-4-(4-fluoro-3-(4-fluorobutoxy)phenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 52949543
(8R)-8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-fluoropropoxy)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine
CID 57328246

Frequently Asked Questions

What is the IUPAC name of 4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine?
The IUPAC name of 4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine (CID 70298026) is 4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine.
What is the SMILES notation for 4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine?
The canonical SMILES for 4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine is C=CCCOc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=C)c1.
What is the InChIKey of 4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine?
The InChIKey is GPJVUBGTDQPUMS-UHFFFAOYSA-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).
What are the key properties of 4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine?
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 4-(3-but-3-enoxyphenyl)-4-[4-(difluoromethoxy)phenyl]-1-methyl-5-methylideneimidazol-2-amine is sourced from PubChem (CID 70298026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).