N-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide

C23H22INO3 — CID 97037048

IUPACN-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide
SMILESCOc1ccc([C@@H](Cc2ccccc2)NC(=O)c2cccc(I)c2)cc1OC
InChIInChI=1S/C23H22INO3/c1-27-21-12-11-17(15-22(21)28-2)20(13-16-7-4-3-5-8-16)25-23(26)18-9-6-10-19(24)14-18/h3-12,14-15,20H,13H2,1-2H3,(H,25,26)/t20-/m1/s1
InChIKeyISKVZHIZFRWVAB-HXUWFJFHSA-N
MW487.34 g/mol
LogP5.02
Rot. Bonds7

About N-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide

N-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide (PubChem CID 97037048) has the molecular formula C23H22INO3 and a molecular weight of 487.34 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide
PubChem CID97037048
Molecular FormulaC23H22INO3
Molecular Weight487.34 g/mol
Exact Mass487.06
IUPAC NameN-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide
SMILESCOc1ccc([C@@H](Cc2ccccc2)NC(=O)c2cccc(I)c2)cc1OC
InChIInChI=1S/C23H22INO3/c1-27-21-12-11-17(15-22(21)28-2)20(13-16-7-4-3-5-8-16)25-23(26)18-9-6-10-19(24)14-18/h3-12,14-15,20H,13H2,1-2H3,(H,25,26)/t20-/m1/s1
InChIKeyISKVZHIZFRWVAB-HXUWFJFHSA-N
XLogP5.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.34
LogP ≤ 55.02
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-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]-4-fluorobenzamide
CID 4318672
N-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide
CID 56728750
2-chloro-N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]benzamide
CID 171987202
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 7311220
methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate
CID 8010917
N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]-2-fluorobenzamide
CID 171987201
N-[(1R)-1,2-diphenylethyl]-3-fluoro-4-methoxybenzamide
CID 27708301
3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 119135701
3-iodo-N-[1-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 46467235
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
3,4-dimethoxy-N-(1-phenylpropan-2-yl)benzamide
CID 2843229
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-iodobenzamide
CID 107861091

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide?
The IUPAC name of N-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide (CID 97037048) is N-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide?
The canonical SMILES for N-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide is COc1ccc([C@@H](Cc2ccccc2)NC(=O)c2cccc(I)c2)cc1OC.
What is the InChIKey of N-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide?
The InChIKey is ISKVZHIZFRWVAB-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22INO3/c1-27-21-12-11-17(15-22(21)28-2)20(13-16-7-4-3-5-8-16)25-23(26)18-9-6-10-19(24)14-18/h3-12,14-15,20H,13H2,1-2H3,(H,25,26)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide?
N-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide has a molecular weight of 487.34 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide is sourced from PubChem (CID 97037048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).