5-iodo-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide

C17H23IN2O3 — CID 23642427

IUPAC5-iodo-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide
SMILESC=CCN1CCC[C@H]1CNC(=O)c1cc(I)cc(OC)c1OC
InChIInChI=1S/C17H23IN2O3/c1-4-7-20-8-5-6-13(20)11-19-17(21)14-9-12(18)10-15(22-2)16(14)23-3/h4,9-10,13H,1,5-8,11H2,2-3H3,(H,19,21)/t13-/m0/s1
InChIKeyYSQJEBUGELTUQM-ZDUSSCGKSA-N
MW430.29 g/mol
LogP2.69
Rot. Bonds7

About 5-iodo-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide

5-iodo-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide (PubChem CID 23642427) has the molecular formula C17H23IN2O3 and a molecular weight of 430.29 g/mol. Its IUPAC name is 5-iodo-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name5-iodo-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide
PubChem CID23642427
Molecular FormulaC17H23IN2O3
Molecular Weight430.29 g/mol
Exact Mass430.08
IUPAC Name5-iodo-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide
SMILESC=CCN1CCC[C@H]1CNC(=O)c1cc(I)cc(OC)c1OC
InChIInChI=1S/C17H23IN2O3/c1-4-7-20-8-5-6-13(20)11-19-17(21)14-9-12(18)10-15(22-2)16(14)23-3/h4,9-10,13H,1,5-8,11H2,2-3H3,(H,19,21)/t13-/m0/s1
InChIKeyYSQJEBUGELTUQM-ZDUSSCGKSA-N
XLogP2.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 5-iodo-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide (CID 23642427) is 5-iodo-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 5-iodo-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 5-iodo-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide is C=CCN1CCC[C@H]1CNC(=O)c1cc(I)cc(OC)c1OC.
What is the InChIKey of 5-iodo-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide?
The InChIKey is YSQJEBUGELTUQM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23IN2O3/c1-4-7-20-8-5-6-13(20)11-19-17(21)14-9-12(18)10-15(22-2)16(14)23-3/h4,9-10,13H,1,5-8,11H2,2-3H3,(H,19,21)/t13-/m0/s1.
What are the key properties of 5-iodo-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide?
5-iodo-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide has a molecular weight of 430.29 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 23642427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).