2-[(2-iodophenyl)methyl-methylamino]-1-(4-phenylmethoxyphenyl)ethanone

C23H22INO2 — CID 10390011

IUPAC2-[(2-iodophenyl)methyl-methylamino]-1-(4-phenylmethoxyphenyl)ethanone
SMILESCN(CC(=O)c1ccc(OCc2ccccc2)cc1)Cc1ccccc1I
InChIInChI=1S/C23H22INO2/c1-25(15-20-9-5-6-10-22(20)24)16-23(26)19-11-13-21(14-12-19)27-17-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3
InChIKeyMVXPQKBFDNQZQA-UHFFFAOYSA-N
MW471.34 g/mol
LogP5.18
Rot. Bonds8

About 2-[(2-iodophenyl)methyl-methylamino]-1-(4-phenylmethoxyphenyl)ethanone

2-[(2-iodophenyl)methyl-methylamino]-1-(4-phenylmethoxyphenyl)ethanone (PubChem CID 10390011) has the molecular formula C23H22INO2 and a molecular weight of 471.34 g/mol. Its IUPAC name is 2-[(2-iodophenyl)methyl-methylamino]-1-(4-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(2-iodophenyl)methyl-methylamino]-1-(4-phenylmethoxyphenyl)ethanone
PubChem CID10390011
Molecular FormulaC23H22INO2
Molecular Weight471.34 g/mol
Exact Mass471.07
IUPAC Name2-[(2-iodophenyl)methyl-methylamino]-1-(4-phenylmethoxyphenyl)ethanone
SMILESCN(CC(=O)c1ccc(OCc2ccccc2)cc1)Cc1ccccc1I
InChIInChI=1S/C23H22INO2/c1-25(15-20-9-5-6-10-22(20)24)16-23(26)19-11-13-21(14-12-19)27-17-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3
InChIKeyMVXPQKBFDNQZQA-UHFFFAOYSA-N
XLogP5.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.34
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]ethanone
CID 60650805
2-amino-1-(4-phenylmethoxyphenyl)ethanone
CID 14579463
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462
2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783
4-phenylmethoxybenzoic acid
CID 68896574
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2S)-pentan-2-yl]carbamic acid
CID 138473113
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2R)-pentan-2-yl]carbamic acid
CID 155069323
3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 119134997
4-[2-[benzyl(methyl)amino]acetyl]benzonitrile
CID 60679544
N,N-diethyl-4-phenylmethoxybenzamide
CID 4958372
N,N-dimethyl-2-(4-phenylmethoxyphenyl)acetamide;ethane
CID 143396477
4-phenylmethoxybenzoyl fluoride
CID 154719359

Frequently Asked Questions

What is the IUPAC name of 2-[(2-iodophenyl)methyl-methylamino]-1-(4-phenylmethoxyphenyl)ethanone?
The IUPAC name of 2-[(2-iodophenyl)methyl-methylamino]-1-(4-phenylmethoxyphenyl)ethanone (CID 10390011) is 2-[(2-iodophenyl)methyl-methylamino]-1-(4-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 2-[(2-iodophenyl)methyl-methylamino]-1-(4-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 2-[(2-iodophenyl)methyl-methylamino]-1-(4-phenylmethoxyphenyl)ethanone is CN(CC(=O)c1ccc(OCc2ccccc2)cc1)Cc1ccccc1I.
What is the InChIKey of 2-[(2-iodophenyl)methyl-methylamino]-1-(4-phenylmethoxyphenyl)ethanone?
The InChIKey is MVXPQKBFDNQZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22INO2/c1-25(15-20-9-5-6-10-22(20)24)16-23(26)19-11-13-21(14-12-19)27-17-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3.
What are the key properties of 2-[(2-iodophenyl)methyl-methylamino]-1-(4-phenylmethoxyphenyl)ethanone?
2-[(2-iodophenyl)methyl-methylamino]-1-(4-phenylmethoxyphenyl)ethanone has a molecular weight of 471.34 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-iodophenyl)methyl-methylamino]-1-(4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 10390011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).