(4R,5R)-2-(1,3-benzodioxol-5-yl)-4,5-bis(3,5-ditert-butylphenyl)-4,5-dihydro-1H-imidazole

C38H50N2O2 — CID 102198801

IUPAC(4R,5R)-2-(1,3-benzodioxol-5-yl)-4,5-bis(3,5-ditert-butylphenyl)-4,5-dihydro-1H-imidazole
SMILESCC(C)(C)c1cc([C@H]2N=C(c3ccc4c(c3)OCO4)N[C@@H]2c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C38H50N2O2/c1-35(2,3)26-15-24(16-27(20-26)36(4,5)6)32-33(25-17-28(37(7,8)9)21-29(18-25)38(10,11)12)40-34(39-32)23-13-14-30-31(19-23)42-22-41-30/h13-21,32-33H,22H2,1-12H3,(H,39,40)/t32-,33-/m1/s1
InChIKeyGVIVVELYALGNDF-CZNDPXEESA-N
MW566.83 g/mol
LogP9.44
Rot. Bonds3

About (4R,5R)-2-(1,3-benzodioxol-5-yl)-4,5-bis(3,5-ditert-butylphenyl)-4,5-dihydro-1H-imidazole

(4R,5R)-2-(1,3-benzodioxol-5-yl)-4,5-bis(3,5-ditert-butylphenyl)-4,5-dihydro-1H-imidazole (PubChem CID 102198801) has the molecular formula C38H50N2O2 and a molecular weight of 566.83 g/mol. Its IUPAC name is (4R,5R)-2-(1,3-benzodioxol-5-yl)-4,5-bis(3,5-ditert-butylphenyl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(4R,5R)-2-(1,3-benzodioxol-5-yl)-4,5-bis(3,5-ditert-butylphenyl)-4,5-dihydro-1H-imidazole
PubChem CID102198801
Molecular FormulaC38H50N2O2
Molecular Weight566.83 g/mol
Exact Mass566.39
IUPAC Name(4R,5R)-2-(1,3-benzodioxol-5-yl)-4,5-bis(3,5-ditert-butylphenyl)-4,5-dihydro-1H-imidazole
SMILESCC(C)(C)c1cc([C@H]2N=C(c3ccc4c(c3)OCO4)N[C@@H]2c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C38H50N2O2/c1-35(2,3)26-15-24(16-27(20-26)36(4,5)6)32-33(25-17-28(37(7,8)9)21-29(18-25)38(10,11)12)40-34(39-32)23-13-14-30-31(19-23)42-22-41-30/h13-21,32-33H,22H2,1-12H3,(H,39,40)/t32-,33-/m1/s1
InChIKeyGVIVVELYALGNDF-CZNDPXEESA-N
XLogP9.44
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.83
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazole
CID 3086495
(4S,5R)-2,4,5-tris(2,3-dimethoxyphenyl)-4,5-dihydro-1H-imidazole
CID 155562704
1H-Imidazole, 4,5-dihydro-2-(1,3-benzodioxol-5-yl)-, monohydrochloride
CID 3086494
5-Benzo[1,3]dioxol-5-yl-2,3-dihydro-imidazo[2,1-a]isoquinoline
CID 9971461
(4R,5S)-2,4,5-tris(4-ethoxy-3-methoxyphenyl)-4,5-dihydro-1H-imidazole
CID 155536986
(4R,5S)-2,4,5-tris(3,4-dimethoxyphenyl)-4,5-dihydro-1H-imidazole
CID 155544455
(4R,5S)-2-[(2,3-dimethoxyphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 11199599
(4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44388952
2-[2-[2-(1,3-benzodioxol-4-yl)ethyl]-3-fluorophenyl]-4,5-dihydro-1H-imidazole
CID 11623776
(4S,5R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68568417
(4S,5R)-2-[(2,3-dimethoxyphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68569429
N'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(E)-4-(1,1,2,2-tetrafluoroethoxy)but-3-enyl]amino]-1-(3-propan-2-ylphenyl)prop-1-enyl]-N,N-dimethylbenzenecarboximidamide;butane;ethane;prop-1-ene
CID 142814989

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-(1,3-benzodioxol-5-yl)-4,5-bis(3,5-ditert-butylphenyl)-4,5-dihydro-1H-imidazole?
The IUPAC name of (4R,5R)-2-(1,3-benzodioxol-5-yl)-4,5-bis(3,5-ditert-butylphenyl)-4,5-dihydro-1H-imidazole (CID 102198801) is (4R,5R)-2-(1,3-benzodioxol-5-yl)-4,5-bis(3,5-ditert-butylphenyl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (4R,5R)-2-(1,3-benzodioxol-5-yl)-4,5-bis(3,5-ditert-butylphenyl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for (4R,5R)-2-(1,3-benzodioxol-5-yl)-4,5-bis(3,5-ditert-butylphenyl)-4,5-dihydro-1H-imidazole is CC(C)(C)c1cc([C@H]2N=C(c3ccc4c(c3)OCO4)N[C@@H]2c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of (4R,5R)-2-(1,3-benzodioxol-5-yl)-4,5-bis(3,5-ditert-butylphenyl)-4,5-dihydro-1H-imidazole?
The InChIKey is GVIVVELYALGNDF-CZNDPXEESA-N. The full InChI is InChI=1S/C38H50N2O2/c1-35(2,3)26-15-24(16-27(20-26)36(4,5)6)32-33(25-17-28(37(7,8)9)21-29(18-25)38(10,11)12)40-34(39-32)23-13-14-30-31(19-23)42-22-41-30/h13-21,32-33H,22H2,1-12H3,(H,39,40)/t32-,33-/m1/s1.
What are the key properties of (4R,5R)-2-(1,3-benzodioxol-5-yl)-4,5-bis(3,5-ditert-butylphenyl)-4,5-dihydro-1H-imidazole?
(4R,5R)-2-(1,3-benzodioxol-5-yl)-4,5-bis(3,5-ditert-butylphenyl)-4,5-dihydro-1H-imidazole has a molecular weight of 566.83 g/mol, XLogP of 9.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-(1,3-benzodioxol-5-yl)-4,5-bis(3,5-ditert-butylphenyl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 102198801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).