N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-iodo-5,6-dimethoxybenzamide

C16H23IN2O4 — CID 14601425

IUPACN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-iodo-5,6-dimethoxybenzamide
SMILESCCN1CCC[C@H]1CNC(=O)c1c(O)c(I)cc(OC)c1OC
InChIInChI=1S/C16H23IN2O4/c1-4-19-7-5-6-10(19)9-18-16(21)13-14(20)11(17)8-12(22-2)15(13)23-3/h8,10,20H,4-7,9H2,1-3H3,(H,18,21)/t10-/m0/s1
InChIKeyBKJGKGPGPACEQW-JTQLQIEISA-N
MW434.27 g/mol
LogP2.23
Rot. Bonds6

About N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-iodo-5,6-dimethoxybenzamide

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-iodo-5,6-dimethoxybenzamide (PubChem CID 14601425) has the molecular formula C16H23IN2O4 and a molecular weight of 434.27 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-iodo-5,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-iodo-5,6-dimethoxybenzamide
PubChem CID14601425
Molecular FormulaC16H23IN2O4
Molecular Weight434.27 g/mol
Exact Mass434.07
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-iodo-5,6-dimethoxybenzamide
SMILESCCN1CCC[C@H]1CNC(=O)c1c(O)c(I)cc(OC)c1OC
InChIInChI=1S/C16H23IN2O4/c1-4-19-7-5-6-10(19)9-18-16(21)13-14(20)11(17)8-12(22-2)15(13)23-3/h8,10,20H,4-7,9H2,1-3H3,(H,18,21)/t10-/m0/s1
InChIKeyBKJGKGPGPACEQW-JTQLQIEISA-N
XLogP2.23
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-iodo-5,6-dimethoxybenzamide?
The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-iodo-5,6-dimethoxybenzamide (CID 14601425) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-iodo-5,6-dimethoxybenzamide.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-iodo-5,6-dimethoxybenzamide?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-iodo-5,6-dimethoxybenzamide is CCN1CCC[C@H]1CNC(=O)c1c(O)c(I)cc(OC)c1OC.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-iodo-5,6-dimethoxybenzamide?
The InChIKey is BKJGKGPGPACEQW-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23IN2O4/c1-4-19-7-5-6-10(19)9-18-16(21)13-14(20)11(17)8-12(22-2)15(13)23-3/h8,10,20H,4-7,9H2,1-3H3,(H,18,21)/t10-/m0/s1.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-iodo-5,6-dimethoxybenzamide?
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-iodo-5,6-dimethoxybenzamide has a molecular weight of 434.27 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-iodo-5,6-dimethoxybenzamide is sourced from PubChem (CID 14601425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).