(2S,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium-2-ol

C22H27N2O3+ — CID 2337397

IUPAC(2S,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium-2-ol
SMILESCCOc1ccc([C@]2(O)[C@@H](C)[N+]3=C(CCC3)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H27N2O3/c1-4-27-20-11-7-17(8-12-20)22(25)16(2)23-15-5-6-21(23)24(22)18-9-13-19(26-3)14-10-18/h7-14,16,25H,4-6,15H2,1-3H3/q+1/t16-,22-/m1/s1
InChIKeyZIYMBADOEKPYBI-OPAMFIHVSA-N
MW367.47 g/mol
LogP3.35
Rot. Bonds5

About (2S,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium-2-ol

(2S,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium-2-ol (PubChem CID 2337397) has the molecular formula C22H27N2O3+ and a molecular weight of 367.47 g/mol. Its IUPAC name is (2S,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium-2-ol.

Molecular Properties

Compound Name(2S,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium-2-ol
PubChem CID2337397
Molecular FormulaC22H27N2O3+
Molecular Weight367.47 g/mol
Exact Mass367.20
IUPAC Name(2S,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium-2-ol
SMILESCCOc1ccc([C@]2(O)[C@@H](C)[N+]3=C(CCC3)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H27N2O3/c1-4-27-20-11-7-17(8-12-20)22(25)16(2)23-15-5-6-21(23)24(22)18-9-13-19(26-3)14-10-18/h7-14,16,25H,4-6,15H2,1-3H3/q+1/t16-,22-/m1/s1
InChIKeyZIYMBADOEKPYBI-OPAMFIHVSA-N
XLogP3.35
TPSA44.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methyl-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 4609706
(2R,3S)-2-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-methyl-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 2303685
3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2H-imidazo[1,2-a]pyridin-4-ium-3-ol
CID 4086505
2-(4-ethoxyphenyl)-1-(4-methylphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 4606782
(2R)-2-(4-ethoxyphenyl)-1-phenyl-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 981835
1-(4-ethoxyphenyl)-2-methylcyclopropan-1-ol
CID 79332202
(2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 6998818
2-[4-(difluoromethoxy)phenyl]-1-(4-ethoxyphenyl)-3,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-2-ol
CID 3367896
3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 18553309
(2S)-1-(4-methoxyphenyl)-2-methyl-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 2318150
2-(4-bromophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 5098747
3-(4-ethoxyphenyl)-1-(4-methylphenyl)-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
CID 18553260

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium-2-ol?
The IUPAC name of (2S,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium-2-ol (CID 2337397) is (2S,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium-2-ol.
What is the SMILES notation for (2S,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium-2-ol?
The canonical SMILES for (2S,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium-2-ol is CCOc1ccc([C@]2(O)[C@@H](C)[N+]3=C(CCC3)N2c2ccc(OC)cc2)cc1.
What is the InChIKey of (2S,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium-2-ol?
The InChIKey is ZIYMBADOEKPYBI-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H27N2O3/c1-4-27-20-11-7-17(8-12-20)22(25)16(2)23-15-5-6-21(23)24(22)18-9-13-19(26-3)14-10-18/h7-14,16,25H,4-6,15H2,1-3H3/q+1/t16-,22-/m1/s1.
What are the key properties of (2S,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium-2-ol?
(2S,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium-2-ol has a molecular weight of 367.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium-2-ol is sourced from PubChem (CID 2337397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).