N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-iodobenzamide

C16H15BrINO2 — CID 60674615

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-iodobenzamide
SMILESCOc1ccc(C(C)NC(=O)c2ccccc2I)cc1Br
InChIInChI=1S/C16H15BrINO2/c1-10(11-7-8-15(21-2)13(17)9-11)19-16(20)12-5-3-4-6-14(12)18/h3-10H,1-2H3,(H,19,20)
InChIKeyIOPFFWKJSBCUKQ-UHFFFAOYSA-N
MW460.11 g/mol
LogP4.55
Rot. Bonds4

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-iodobenzamide

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-iodobenzamide (PubChem CID 60674615) has the molecular formula C16H15BrINO2 and a molecular weight of 460.11 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-iodobenzamide
PubChem CID60674615
Molecular FormulaC16H15BrINO2
Molecular Weight460.11 g/mol
Exact Mass458.93
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-iodobenzamide
SMILESCOc1ccc(C(C)NC(=O)c2ccccc2I)cc1Br
InChIInChI=1S/C16H15BrINO2/c1-10(11-7-8-15(21-2)13(17)9-11)19-16(20)12-5-3-4-6-14(12)18/h3-10H,1-2H3,(H,19,20)
InChIKeyIOPFFWKJSBCUKQ-UHFFFAOYSA-N
XLogP4.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.11
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 3389695
N-[1-(4-bromophenyl)ethyl]-2-iodobenzamide
CID 42906427
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-iodobenzamide
CID 7366697
2-iodo-N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]benzamide
CID 55808073
N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-4-methoxybenzamide
CID 8962855
2-bromo-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide
CID 46416040
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
CID 112685677
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103763516
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-iodobenzamide
CID 2242817
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-iodobenzamide
CID 2242814
2-iodo-N-[1-(4-methylphenyl)ethyl]benzamide
CID 2981930

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-iodobenzamide?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-iodobenzamide (CID 60674615) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-iodobenzamide.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-iodobenzamide?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-iodobenzamide is COc1ccc(C(C)NC(=O)c2ccccc2I)cc1Br.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-iodobenzamide?
The InChIKey is IOPFFWKJSBCUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrINO2/c1-10(11-7-8-15(21-2)13(17)9-11)19-16(20)12-5-3-4-6-14(12)18/h3-10H,1-2H3,(H,19,20).
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-iodobenzamide?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-iodobenzamide has a molecular weight of 460.11 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-iodobenzamide is sourced from PubChem (CID 60674615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).