N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-iodobenzamide

C18H16IN3O — CID 43003596

IUPACN-[1-(4-imidazol-1-ylphenyl)ethyl]-4-iodobenzamide
SMILESCC(NC(=O)c1ccc(I)cc1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C18H16IN3O/c1-13(21-18(23)15-2-6-16(19)7-3-15)14-4-8-17(9-5-14)22-11-10-20-12-22/h2-13H,1H3,(H,21,23)
InChIKeyVMTJQUBAHAWSDT-UHFFFAOYSA-N
MW417.25 g/mol
LogP3.97
Rot. Bonds4

About N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-iodobenzamide

N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-iodobenzamide (PubChem CID 43003596) has the molecular formula C18H16IN3O and a molecular weight of 417.25 g/mol. Its IUPAC name is N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[1-(4-imidazol-1-ylphenyl)ethyl]-4-iodobenzamide
PubChem CID43003596
Molecular FormulaC18H16IN3O
Molecular Weight417.25 g/mol
Exact Mass417.03
IUPAC NameN-[1-(4-imidazol-1-ylphenyl)ethyl]-4-iodobenzamide
SMILESCC(NC(=O)c1ccc(I)cc1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C18H16IN3O/c1-13(21-18(23)15-2-6-16(19)7-3-15)14-4-8-17(9-5-14)22-11-10-20-12-22/h2-13H,1H3,(H,21,23)
InChIKeyVMTJQUBAHAWSDT-UHFFFAOYSA-N
XLogP3.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 53.97
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

3,5-difluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 43003580
1,3-bis[1-(4-imidazol-1-ylphenyl)ethyl]urea
CID 174999274
N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]thiophene-3-carboxamide
CID 27812115
3-chloro-4-hydroxy-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 31206996
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 41156699
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 42093175
N-[1-(4-imidazol-1-ylphenyl)ethyl]thiophene-2-carboxamide
CID 4787429
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-4-imidazol-1-ylbenzamide
CID 31533466
3-acetamido-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 40633096
2-(dimethylamino)-N-[1-(4-imidazol-1-ylphenyl)ethyl]pyridine-4-carboxamide
CID 155944963
1-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-[(1R)-1-phenylethyl]urea
CID 36870824
N-[(1R)-3-[[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 41082928

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-iodobenzamide?
The IUPAC name of N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-iodobenzamide (CID 43003596) is N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-iodobenzamide.
What is the SMILES notation for N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-iodobenzamide?
The canonical SMILES for N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-iodobenzamide is CC(NC(=O)c1ccc(I)cc1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-iodobenzamide?
The InChIKey is VMTJQUBAHAWSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O/c1-13(21-18(23)15-2-6-16(19)7-3-15)14-4-8-17(9-5-14)22-11-10-20-12-22/h2-13H,1H3,(H,21,23).
What are the key properties of N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-iodobenzamide?
N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-iodobenzamide has a molecular weight of 417.25 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-imidazol-1-ylphenyl)ethyl]-4-iodobenzamide is sourced from PubChem (CID 43003596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).