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

C16H21IN2O2 — CID 21151144

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCCN1CCCC1CNC(=O)C1Cc2cc(I)ccc2O1
InChIInChI=1S/C16H21IN2O2/c1-2-19-7-3-4-13(19)10-18-16(20)15-9-11-8-12(17)5-6-14(11)21-15/h5-6,8,13,15H,2-4,7,9-10H2,1H3,(H,18,20)
InChIKeyAQQRYGZYDIHPCW-UHFFFAOYSA-N
MW400.26 g/mol
LogP2.20
Rot. Bonds4

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

N-[(1-ethylpyrrolidin-2-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 21151144) has the molecular formula C16H21IN2O2 and a molecular weight of 400.26 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID21151144
Molecular FormulaC16H21IN2O2
Molecular Weight400.26 g/mol
Exact Mass400.06
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCCN1CCCC1CNC(=O)C1Cc2cc(I)ccc2O1
InChIInChI=1S/C16H21IN2O2/c1-2-19-7-3-4-13(19)10-18-16(20)15-9-11-8-12(17)5-6-14(11)21-15/h5-6,8,13,15H,2-4,7,9-10H2,1H3,(H,18,20)
InChIKeyAQQRYGZYDIHPCW-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-iodobenzamide
CID 8839724
5-chloro-N-(cyclohexylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 24679615
N-[(1-ethylpyrrolidin-2-yl)methyl]-7-iodo-3-methoxynaphthalene-2-carboxamide
CID 14528112
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-phenylpropanamide
CID 70678323
(2R)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-phenylpropanamide
CID 98789122
2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 114995304
N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroquinoline-2-carboxamide
CID 24702827
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 94480381
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53362046
1-acetyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroindole-2-carboxamide
CID 20876883
N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide;methane
CID 159182126
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]furan-2-carboxamide
CID 94017739

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran-2-carboxamide (CID 21151144) is N-[(1-ethylpyrrolidin-2-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran-2-carboxamide is CCN1CCCC1CNC(=O)C1Cc2cc(I)ccc2O1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is AQQRYGZYDIHPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IN2O2/c1-2-19-7-3-4-13(19)10-18-16(20)15-9-11-8-12(17)5-6-14(11)21-15/h5-6,8,13,15H,2-4,7,9-10H2,1H3,(H,18,20).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran-2-carboxamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 400.26 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21151144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).