N-[3-ethoxy-4-[2-(4-iodophenyl)ethynyl]phenyl]acetamide

C18H16INO2 — CID 134942682

IUPACN-[3-ethoxy-4-[2-(4-iodophenyl)ethynyl]phenyl]acetamide
SMILESCCOc1cc(NC(C)=O)ccc1C#Cc1ccc(I)cc1
InChIInChI=1S/C18H16INO2/c1-3-22-18-12-17(20-13(2)21)11-8-15(18)7-4-14-5-9-16(19)10-6-14/h5-6,8-12H,3H2,1-2H3,(H,20,21)
InChIKeyIHFHIAXUOCUBCT-UHFFFAOYSA-N
MW405.24 g/mol
LogP4.05
Rot. Bonds3

About N-[3-ethoxy-4-[2-(4-iodophenyl)ethynyl]phenyl]acetamide

N-[3-ethoxy-4-[2-(4-iodophenyl)ethynyl]phenyl]acetamide (PubChem CID 134942682) has the molecular formula C18H16INO2 and a molecular weight of 405.24 g/mol. Its IUPAC name is N-[3-ethoxy-4-[2-(4-iodophenyl)ethynyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-ethoxy-4-[2-(4-iodophenyl)ethynyl]phenyl]acetamide
PubChem CID134942682
Molecular FormulaC18H16INO2
Molecular Weight405.24 g/mol
Exact Mass405.02
IUPAC NameN-[3-ethoxy-4-[2-(4-iodophenyl)ethynyl]phenyl]acetamide
SMILESCCOc1cc(NC(C)=O)ccc1C#Cc1ccc(I)cc1
InChIInChI=1S/C18H16INO2/c1-3-22-18-12-17(20-13(2)21)11-8-15(18)7-4-14-5-9-16(19)10-6-14/h5-6,8-12H,3H2,1-2H3,(H,20,21)
InChIKeyIHFHIAXUOCUBCT-UHFFFAOYSA-N
XLogP4.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-diethoxyphenyl)acetamide
CID 13120229
N-(3-amino-4-ethoxyphenyl)acetamide
CID 28207
2-ethoxy-4-iodobenzonitrile;3-oxobutanoic acid
CID 174406385
N-[4-[2-(2,4-diaminophenyl)ethynyl]phenyl]acetamide
CID 163487445
N-(4-iodophenyl)acetamide
CID 12147
N-[3-(aminomethyl)-4-ethoxyphenyl]acetamide
CID 63755124
3-(4-acetamido-3-ethoxyanilino)-3-oxopropanoic acid
CID 56605115
N-[3-[3-(dimethylamino)propoxy]-4-iodophenyl]acetamide
CID 67633417
N-[4-ethoxy-3-(2-hydroxyethylamino)phenyl]acetamide
CID 21325792
2-[(3,4-diethoxyphenyl)carbamoyloxy]propanoic acid
CID 86079719
N-[3-[(3,4,5-triethoxyphenyl)carbamoylamino]phenyl]acetamide
CID 108869808
N'-(2-ethoxyphenyl)-N-(4-iodophenyl)oxamide
CID 108531107

Frequently Asked Questions

What is the IUPAC name of N-[3-ethoxy-4-[2-(4-iodophenyl)ethynyl]phenyl]acetamide?
The IUPAC name of N-[3-ethoxy-4-[2-(4-iodophenyl)ethynyl]phenyl]acetamide (CID 134942682) is N-[3-ethoxy-4-[2-(4-iodophenyl)ethynyl]phenyl]acetamide.
What is the SMILES notation for N-[3-ethoxy-4-[2-(4-iodophenyl)ethynyl]phenyl]acetamide?
The canonical SMILES for N-[3-ethoxy-4-[2-(4-iodophenyl)ethynyl]phenyl]acetamide is CCOc1cc(NC(C)=O)ccc1C#Cc1ccc(I)cc1.
What is the InChIKey of N-[3-ethoxy-4-[2-(4-iodophenyl)ethynyl]phenyl]acetamide?
The InChIKey is IHFHIAXUOCUBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16INO2/c1-3-22-18-12-17(20-13(2)21)11-8-15(18)7-4-14-5-9-16(19)10-6-14/h5-6,8-12H,3H2,1-2H3,(H,20,21).
What are the key properties of N-[3-ethoxy-4-[2-(4-iodophenyl)ethynyl]phenyl]acetamide?
N-[3-ethoxy-4-[2-(4-iodophenyl)ethynyl]phenyl]acetamide has a molecular weight of 405.24 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethoxy-4-[2-(4-iodophenyl)ethynyl]phenyl]acetamide is sourced from PubChem (CID 134942682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).