[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone

C20H22INO3 — CID 55685739

IUPAC[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)c2cccc(C)c2I)c1
InChIInChI=1S/C20H22INO3/c1-13-6-4-7-15(19(13)21)20(23)22-11-5-8-17(22)16-12-14(24-2)9-10-18(16)25-3/h4,6-7,9-10,12,17H,5,8,11H2,1-3H3
InChIKeyAGLRZTPPNJSTOI-UHFFFAOYSA-N
MW451.30 g/mol
LogP4.59
Rot. Bonds4

About [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone

[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone (PubChem CID 55685739) has the molecular formula C20H22INO3 and a molecular weight of 451.30 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone
PubChem CID55685739
Molecular FormulaC20H22INO3
Molecular Weight451.30 g/mol
Exact Mass451.06
IUPAC Name[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)c2cccc(C)c2I)c1
InChIInChI=1S/C20H22INO3/c1-13-6-4-7-15(19(13)21)20(23)22-11-5-8-17(22)16-12-14(24-2)9-10-18(16)25-3/h4,6-7,9-10,12,17H,5,8,11H2,1-3H3
InChIKeyAGLRZTPPNJSTOI-UHFFFAOYSA-N
XLogP4.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.30
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 43033960
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 46525291
4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-5-methylfuran-2-carbonitrile
CID 124890510
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55410542
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(S)-methylsulfinyl]phenyl]methanone
CID 41328131
4-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenoxy]benzamide
CID 56545543
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(R)-methylsulfinyl]phenyl]methanone
CID 41328133
N-[3-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 25374945
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 55429925
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149807
[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149806
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone?
The IUPAC name of [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone (CID 55685739) is [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone is COc1ccc(OC)c(C2CCCN2C(=O)c2cccc(C)c2I)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone?
The InChIKey is AGLRZTPPNJSTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22INO3/c1-13-6-4-7-15(19(13)21)20(23)22-11-5-8-17(22)16-12-14(24-2)9-10-18(16)25-3/h4,6-7,9-10,12,17H,5,8,11H2,1-3H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone?
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone has a molecular weight of 451.30 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone is sourced from PubChem (CID 55685739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).