N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-(123I)iodo-6-methoxy(123I)benzamide

C15H21IN2O3 — CID 11133125

IUPACN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-(123I)iodo-6-methoxy(123I)benzamide
SMILESCCN1CCC[C@H]1CNC(=O)c1c(OC)ccc([123I])c1O
InChIInChI=1S/C15H21IN2O3/c1-3-18-8-4-5-10(18)9-17-15(20)13-12(21-2)7-6-11(16)14(13)19/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,17,20)/t10-/m0/s1/i16-4
InChIKeyCANPFCFJURGKAX-SCBSARHOSA-N
MW400.25 g/mol
LogP2.22
Rot. Bonds5

About N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-(123I)iodo-6-methoxy(123I)benzamide

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-(123I)iodo-6-methoxy(123I)benzamide (PubChem CID 11133125) has the molecular formula C15H21IN2O3 and a molecular weight of 400.25 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-(123I)iodo-6-methoxy(123I)benzamide.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-(123I)iodo-6-methoxy(123I)benzamide
PubChem CID11133125
Molecular FormulaC15H21IN2O3
Molecular Weight400.25 g/mol
Exact Mass400.06
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-(123I)iodo-6-methoxy(123I)benzamide
SMILESCCN1CCC[C@H]1CNC(=O)c1c(OC)ccc([123I])c1O
InChIInChI=1S/C15H21IN2O3/c1-3-18-8-4-5-10(18)9-17-15(20)13-12(21-2)7-6-11(16)14(13)19/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,17,20)/t10-/m0/s1/i16-4
InChIKeyCANPFCFJURGKAX-SCBSARHOSA-N
XLogP2.22
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-(123I)iodo-6-methoxy(123I)benzamide?
The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-(123I)iodo-6-methoxy(123I)benzamide (CID 11133125) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-(123I)iodo-6-methoxy(123I)benzamide.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-(123I)iodo-6-methoxy(123I)benzamide?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-(123I)iodo-6-methoxy(123I)benzamide is CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc([123I])c1O.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-(123I)iodo-6-methoxy(123I)benzamide?
The InChIKey is CANPFCFJURGKAX-SCBSARHOSA-N. The full InChI is InChI=1S/C15H21IN2O3/c1-3-18-8-4-5-10(18)9-17-15(20)13-12(21-2)7-6-11(16)14(13)19/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,17,20)/t10-/m0/s1/i16-4.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-(123I)iodo-6-methoxy(123I)benzamide?
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-(123I)iodo-6-methoxy(123I)benzamide has a molecular weight of 400.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-(123I)iodo-6-methoxy(123I)benzamide is sourced from PubChem (CID 11133125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).