2-(4-methylphenoxy)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone

C21H24N2O2 — CID 110316341

IUPAC2-(4-methylphenoxy)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone
SMILESCc1ccc(OCC(=O)N2CC3CCCN3C2c2ccccc2)cc1
InChIInChI=1S/C21H24N2O2/c1-16-9-11-19(12-10-16)25-15-20(24)23-14-18-8-5-13-22(18)21(23)17-6-3-2-4-7-17/h2-4,6-7,9-12,18,21H,5,8,13-15H2,1H3
InChIKeySROVIJSCUJYYBD-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.38
Rot. Bonds4

About 2-(4-methylphenoxy)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone

2-(4-methylphenoxy)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone (PubChem CID 110316341) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone
PubChem CID110316341
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name2-(4-methylphenoxy)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone
SMILESCc1ccc(OCC(=O)N2CC3CCCN3C2c2ccccc2)cc1
InChIInChI=1S/C21H24N2O2/c1-16-9-11-19(12-10-16)25-15-20(24)23-14-18-8-5-13-22(18)21(23)17-6-3-2-4-7-17/h2-4,6-7,9-12,18,21H,5,8,13-15H2,1H3
InChIKeySROVIJSCUJYYBD-UHFFFAOYSA-N
XLogP3.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-methyl-1,2-oxazol-3-yl)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone
CID 110634595
1-phenyl-5-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)pentane-1,5-dione
CID 110355075
(3R)-1-[2-(4-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257542
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone
CID 35527670
3-[(2S)-1-[2-(4-methylphenoxy)acetyl]piperidin-2-yl]propanoic acid
CID 124696443
1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
CID 110871787
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 121146535
1-[4-(3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 2910783
2-(4-nitrophenoxy)-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
CID 41293733
1-(4-cyclopropyl-2-phenylpiperazin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 90566765
1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 124569777

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone?
The IUPAC name of 2-(4-methylphenoxy)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone (CID 110316341) is 2-(4-methylphenoxy)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone.
What is the SMILES notation for 2-(4-methylphenoxy)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone?
The canonical SMILES for 2-(4-methylphenoxy)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone is Cc1ccc(OCC(=O)N2CC3CCCN3C2c2ccccc2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone?
The InChIKey is SROVIJSCUJYYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-16-9-11-19(12-10-16)25-15-20(24)23-14-18-8-5-13-22(18)21(23)17-6-3-2-4-7-17/h2-4,6-7,9-12,18,21H,5,8,13-15H2,1H3.
What are the key properties of 2-(4-methylphenoxy)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone?
2-(4-methylphenoxy)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone has a molecular weight of 336.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-1-(3-phenyl-1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)ethanone is sourced from PubChem (CID 110316341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).