2-iodo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide

C22H19IN4O — CID 17220026

IUPAC2-iodo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
SMILESCC(C)c1ccc(-n2nc3ccc(NC(=O)c4ccccc4I)cc3n2)cc1
InChIInChI=1S/C22H19IN4O/c1-14(2)15-7-10-17(11-8-15)27-25-20-12-9-16(13-21(20)26-27)24-22(28)18-5-3-4-6-19(18)23/h3-14H,1-2H3,(H,24,28)
InChIKeyKNONWRSWTNVGLT-UHFFFAOYSA-N
MW482.33 g/mol
LogP5.40
Rot. Bonds4

About 2-iodo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide

2-iodo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide (PubChem CID 17220026) has the molecular formula C22H19IN4O and a molecular weight of 482.33 g/mol. Its IUPAC name is 2-iodo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
PubChem CID17220026
Molecular FormulaC22H19IN4O
Molecular Weight482.33 g/mol
Exact Mass482.06
IUPAC Name2-iodo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
SMILESCC(C)c1ccc(-n2nc3ccc(NC(=O)c4ccccc4I)cc3n2)cc1
InChIInChI=1S/C22H19IN4O/c1-14(2)15-7-10-17(11-8-15)27-25-20-12-9-16(13-21(20)26-27)24-22(28)18-5-3-4-6-19(18)23/h3-14H,1-2H3,(H,24,28)
InChIKeyKNONWRSWTNVGLT-UHFFFAOYSA-N
XLogP5.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.33
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]benzamide
CID 1493062
5-bromo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]naphthalene-1-carboxamide
CID 17220107
3,5-dimethyl-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17220018
3,4-dimethoxy-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide
CID 17220047
N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 1336482
2-bromo-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 17219663
N-(2-phenylbenzotriazol-5-yl)naphthalene-1-carboxamide
CID 3116204
N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide
CID 1016818
2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 1370817
N-[2-(4-methoxyphenyl)benzotriazol-5-yl]-2-methylbenzamide
CID 1102702
2,5-dichloro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 17219665
2,4-dichloro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 1095349

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide?
The IUPAC name of 2-iodo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide (CID 17220026) is 2-iodo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide.
What is the SMILES notation for 2-iodo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide?
The canonical SMILES for 2-iodo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide is CC(C)c1ccc(-n2nc3ccc(NC(=O)c4ccccc4I)cc3n2)cc1.
What is the InChIKey of 2-iodo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide?
The InChIKey is KNONWRSWTNVGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN4O/c1-14(2)15-7-10-17(11-8-15)27-25-20-12-9-16(13-21(20)26-27)24-22(28)18-5-3-4-6-19(18)23/h3-14H,1-2H3,(H,24,28).
What are the key properties of 2-iodo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide?
2-iodo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide has a molecular weight of 482.33 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[2-(4-propan-2-ylphenyl)benzotriazol-5-yl]benzamide is sourced from PubChem (CID 17220026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).