2-iodo-N-[3-(2-methoxyphenyl)propyl]-4-methylbenzamide

C18H20INO2 — CID 100526608

IUPAC2-iodo-N-[3-(2-methoxyphenyl)propyl]-4-methylbenzamide
SMILESCOc1ccccc1CCCNC(=O)c1ccc(C)cc1I
InChIInChI=1S/C18H20INO2/c1-13-9-10-15(16(19)12-13)18(21)20-11-5-7-14-6-3-4-8-17(14)22-2/h3-4,6,8-10,12H,5,7,11H2,1-2H3,(H,20,21)
InChIKeyKPSJOJBDLNRAMK-UHFFFAOYSA-N
MW409.27 g/mol
LogP3.97
Rot. Bonds6

About 2-iodo-N-[3-(2-methoxyphenyl)propyl]-4-methylbenzamide

2-iodo-N-[3-(2-methoxyphenyl)propyl]-4-methylbenzamide (PubChem CID 100526608) has the molecular formula C18H20INO2 and a molecular weight of 409.27 g/mol. Its IUPAC name is 2-iodo-N-[3-(2-methoxyphenyl)propyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-iodo-N-[3-(2-methoxyphenyl)propyl]-4-methylbenzamide
PubChem CID100526608
Molecular FormulaC18H20INO2
Molecular Weight409.27 g/mol
Exact Mass409.05
IUPAC Name2-iodo-N-[3-(2-methoxyphenyl)propyl]-4-methylbenzamide
SMILESCOc1ccccc1CCCNC(=O)c1ccc(C)cc1I
InChIInChI=1S/C18H20INO2/c1-13-9-10-15(16(19)12-13)18(21)20-11-5-7-14-6-3-4-8-17(14)22-2/h3-4,6,8-10,12H,5,7,11H2,1-2H3,(H,20,21)
InChIKeyKPSJOJBDLNRAMK-UHFFFAOYSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-4-methyl-N-[3-(3-methylphenyl)propyl]benzamide
CID 100526826
2,4-dimethyl-N-[3-(2-propoxyphenyl)propyl]benzamide
CID 100688787
2-iodo-4-methyl-N-(2-phenylethyl)benzamide
CID 100523119
2-iodo-N-[2-(3-methoxypropylcarbamoyl)phenyl]-4-methylbenzamide
CID 100525876
3,4-dimethoxy-N-[3-(2-methoxyphenyl)propyl]benzamide
CID 99995361
N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzamide
CID 8911194
5-fluoro-2-methoxy-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 31064262
2-iodo-N-[(2-methoxyphenyl)methyl]benzamide
CID 1378811
5-chloro-N-[3-(2-chlorophenyl)propyl]-2-methoxybenzamide
CID 100529406
2-iodo-N-[3-(4-methoxy-N-methylanilino)propyl]-4-methylbenzamide
CID 100527983
2,4-dibromo-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 103882028
N-[3-(2-methoxyphenyl)propyl]-2-(4-methylphenoxy)butanamide
CID 132652282

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[3-(2-methoxyphenyl)propyl]-4-methylbenzamide?
The IUPAC name of 2-iodo-N-[3-(2-methoxyphenyl)propyl]-4-methylbenzamide (CID 100526608) is 2-iodo-N-[3-(2-methoxyphenyl)propyl]-4-methylbenzamide.
What is the SMILES notation for 2-iodo-N-[3-(2-methoxyphenyl)propyl]-4-methylbenzamide?
The canonical SMILES for 2-iodo-N-[3-(2-methoxyphenyl)propyl]-4-methylbenzamide is COc1ccccc1CCCNC(=O)c1ccc(C)cc1I.
What is the InChIKey of 2-iodo-N-[3-(2-methoxyphenyl)propyl]-4-methylbenzamide?
The InChIKey is KPSJOJBDLNRAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20INO2/c1-13-9-10-15(16(19)12-13)18(21)20-11-5-7-14-6-3-4-8-17(14)22-2/h3-4,6,8-10,12H,5,7,11H2,1-2H3,(H,20,21).
What are the key properties of 2-iodo-N-[3-(2-methoxyphenyl)propyl]-4-methylbenzamide?
2-iodo-N-[3-(2-methoxyphenyl)propyl]-4-methylbenzamide has a molecular weight of 409.27 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[3-(2-methoxyphenyl)propyl]-4-methylbenzamide is sourced from PubChem (CID 100526608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).