N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-iodobenzamide

C17H18INO — CID 95356346

IUPACN-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-iodobenzamide
SMILESCc1ccc(C)c([C@@H](C)NC(=O)c2cccc(I)c2)c1
InChIInChI=1S/C17H18INO/c1-11-7-8-12(2)16(9-11)13(3)19-17(20)14-5-4-6-15(18)10-14/h4-10,13H,1-3H3,(H,19,20)/t13-/m1/s1
InChIKeyFPSYDWOAOUWJOY-CYBMUJFWSA-N
MW379.24 g/mol
LogP4.40
Rot. Bonds3

About N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-iodobenzamide

N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-iodobenzamide (PubChem CID 95356346) has the molecular formula C17H18INO and a molecular weight of 379.24 g/mol. Its IUPAC name is N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-iodobenzamide
PubChem CID95356346
Molecular FormulaC17H18INO
Molecular Weight379.24 g/mol
Exact Mass379.04
IUPAC NameN-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-iodobenzamide
SMILESCc1ccc(C)c([C@@H](C)NC(=O)c2cccc(I)c2)c1
InChIInChI=1S/C17H18INO/c1-11-7-8-12(2)16(9-11)13(3)19-17(20)14-5-4-6-15(18)10-14/h4-10,13H,1-3H3,(H,19,20)/t13-/m1/s1
InChIKeyFPSYDWOAOUWJOY-CYBMUJFWSA-N
XLogP4.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-fluorobenzamide
CID 841056
3-bromo-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 17327144
4-amino-N-[1-(2,5-dimethylphenyl)ethyl]-3-methylbenzamide
CID 43713071
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-(methylsulfonylmethyl)benzamide
CID 26371719
4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 17327139
3-iodo-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 7719108
3-iodo-N-[(1R)-1-phenylethyl]benzamide
CID 1101324
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-(tetrazol-1-yl)benzamide
CID 26171953
N-[1-(2,5-dimethylphenyl)ethyl]thiophene-2-carboxamide
CID 6468570
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3,5-dimethoxybenzamide
CID 1225343
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-iodobenzamide
CID 130166251
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704928

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-iodobenzamide?
The IUPAC name of N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-iodobenzamide (CID 95356346) is N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-iodobenzamide.
What is the SMILES notation for N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-iodobenzamide?
The canonical SMILES for N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-iodobenzamide is Cc1ccc(C)c([C@@H](C)NC(=O)c2cccc(I)c2)c1.
What is the InChIKey of N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-iodobenzamide?
The InChIKey is FPSYDWOAOUWJOY-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18INO/c1-11-7-8-12(2)16(9-11)13(3)19-17(20)14-5-4-6-15(18)10-14/h4-10,13H,1-3H3,(H,19,20)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-iodobenzamide?
N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-iodobenzamide has a molecular weight of 379.24 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-iodobenzamide is sourced from PubChem (CID 95356346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).