N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-iodo-2,3-dihydro-1-benzofuran-7-carboxamide

C16H21IN2O2 — CID 3035942

IUPACN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-iodo-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1cc(I)cc2c1OCC2
InChIInChI=1S/C16H21IN2O2/c1-2-19-6-3-4-13(19)10-18-16(20)14-9-12(17)8-11-5-7-21-15(11)14/h8-9,13H,2-7,10H2,1H3,(H,18,20)/t13-/m0/s1
InChIKeySXAMDWYVBFWJLU-ZDUSSCGKSA-N
MW400.26 g/mol
LogP2.44
Rot. Bonds4

About N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-iodo-2,3-dihydro-1-benzofuran-7-carboxamide

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-iodo-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 3035942) has the molecular formula C16H21IN2O2 and a molecular weight of 400.26 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-iodo-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-iodo-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID3035942
Molecular FormulaC16H21IN2O2
Molecular Weight400.26 g/mol
Exact Mass400.06
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-iodo-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1cc(I)cc2c1OCC2
InChIInChI=1S/C16H21IN2O2/c1-2-19-6-3-4-13(19)10-18-16(20)14-9-12(17)8-11-5-7-21-15(11)14/h8-9,13H,2-7,10H2,1H3,(H,18,20)/t13-/m0/s1
InChIKeySXAMDWYVBFWJLU-ZDUSSCGKSA-N
XLogP2.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-iodo-2,3-dihydro-1-benzofuran-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-iodo-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-iodo-2,3-dihydro-1-benzofuran-7-carboxamide (CID 3035942) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-iodo-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-iodo-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-iodo-2,3-dihydro-1-benzofuran-7-carboxamide is CCN1CCC[C@H]1CNC(=O)c1cc(I)cc2c1OCC2.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-iodo-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is SXAMDWYVBFWJLU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21IN2O2/c1-2-19-6-3-4-13(19)10-18-16(20)14-9-12(17)8-11-5-7-21-15(11)14/h8-9,13H,2-7,10H2,1H3,(H,18,20)/t13-/m0/s1.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-iodo-2,3-dihydro-1-benzofuran-7-carboxamide?
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-iodo-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 400.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-iodo-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 3035942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).