N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide

C24H24IN5O — CID 21167882

IUPACN-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4I)cc3n2)cc1
InChIInChI=1S/C24H24IN5O/c1-4-29(5-2)17-10-12-18(13-11-17)30-27-22-14-16(3)21(15-23(22)28-30)26-24(31)19-8-6-7-9-20(19)25/h6-15H,4-5H2,1-3H3,(H,26,31)
InChIKeyYHHLFEYQTXZSFL-UHFFFAOYSA-N
MW525.39 g/mol
LogP5.43
Rot. Bonds6

About N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide

N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide (PubChem CID 21167882) has the molecular formula C24H24IN5O and a molecular weight of 525.39 g/mol. Its IUPAC name is N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide
PubChem CID21167882
Molecular FormulaC24H24IN5O
Molecular Weight525.39 g/mol
Exact Mass525.10
IUPAC NameN-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide
SMILESCCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4I)cc3n2)cc1
InChIInChI=1S/C24H24IN5O/c1-4-29(5-2)17-10-12-18(13-11-17)30-27-22-14-16(3)21(15-23(22)28-30)26-24(31)19-8-6-7-9-20(19)25/h6-15H,4-5H2,1-3H3,(H,26,31)
InChIKeyYHHLFEYQTXZSFL-UHFFFAOYSA-N
XLogP5.43
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.39
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-methylbenzamide
CID 2957047
2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 1370817
N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 1336482
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]thiophene-2-carboxamide
CID 2211703
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-4-phenylbenzamide
CID 23097353
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 23095228
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-methoxybenzamide
CID 2206028
2-chloro-N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-5-nitrobenzamide
CID 3820209
2-chloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]benzamide
CID 17111155
N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-2-fluorobenzamide
CID 3552988
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-3-propoxybenzamide
CID 3681711
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2977283

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide?
The IUPAC name of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide (CID 21167882) is N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide.
What is the SMILES notation for N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide?
The canonical SMILES for N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide is CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4I)cc3n2)cc1.
What is the InChIKey of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide?
The InChIKey is YHHLFEYQTXZSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24IN5O/c1-4-29(5-2)17-10-12-18(13-11-17)30-27-22-14-16(3)21(15-23(22)28-30)26-24(31)19-8-6-7-9-20(19)25/h6-15H,4-5H2,1-3H3,(H,26,31).
What are the key properties of N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide?
N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide has a molecular weight of 525.39 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]-2-iodobenzamide is sourced from PubChem (CID 21167882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).