3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide

C18H20INO4 — CID 46467235

IUPAC3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
SMILESCOc1cc(C(C)NC(=O)c2cccc(I)c2)cc(OC)c1OC
InChIInChI=1S/C18H20INO4/c1-11(20-18(21)12-6-5-7-14(19)8-12)13-9-15(22-2)17(24-4)16(10-13)23-3/h5-11H,1-4H3,(H,20,21)
InChIKeySFCGKTIQNREQOL-UHFFFAOYSA-N
MW441.27 g/mol
LogP3.81
Rot. Bonds6

About 3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide

3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide (PubChem CID 46467235) has the molecular formula C18H20INO4 and a molecular weight of 441.27 g/mol. Its IUPAC name is 3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
PubChem CID46467235
Molecular FormulaC18H20INO4
Molecular Weight441.27 g/mol
Exact Mass441.04
IUPAC Name3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
SMILESCOc1cc(C(C)NC(=O)c2cccc(I)c2)cc(OC)c1OC
InChIInChI=1S/C18H20INO4/c1-11(20-18(21)12-6-5-7-14(19)8-12)13-9-15(22-2)17(24-4)16(10-13)23-3/h5-11H,1-4H3,(H,20,21)
InChIKeySFCGKTIQNREQOL-UHFFFAOYSA-N
XLogP3.81
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 2236745
3-iodo-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 7719108
N'-(3-iodobenzoyl)-3,4,5-trimethoxybenzohydrazide
CID 2715629
3-iodo-N-[(1R)-1-phenylethyl]benzamide
CID 1101324
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-iodobenzamide
CID 27136904
N-[(1R)-1-(4-bromophenyl)ethyl]-3-iodobenzamide
CID 95356863
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-iodobenzamide
CID 60794861
3-(tetrazol-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 55709495
N-[1-(3,4-dimethylphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 17326429
N-[1-(3-bromophenyl)ethyl]-3-iodobenzamide
CID 63531674
3-[(3-methylphenyl)methoxy]-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 55709577
N-[1-(3-bromophenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 46599431

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide?
The IUPAC name of 3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide (CID 46467235) is 3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide?
The canonical SMILES for 3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide is COc1cc(C(C)NC(=O)c2cccc(I)c2)cc(OC)c1OC.
What is the InChIKey of 3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide?
The InChIKey is SFCGKTIQNREQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20INO4/c1-11(20-18(21)12-6-5-7-14(19)8-12)13-9-15(22-2)17(24-4)16(10-13)23-3/h5-11H,1-4H3,(H,20,21).
What are the key properties of 3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide?
3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide has a molecular weight of 441.27 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 46467235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).