2-iodo-4-methyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]benzamide

C21H24INO2 — CID 100528479

IUPAC2-iodo-4-methyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]benzamide
SMILESCc1cccc(C2(CNC(=O)c3ccc(C)cc3I)CCOCC2)c1
InChIInChI=1S/C21H24INO2/c1-15-4-3-5-17(12-15)21(8-10-25-11-9-21)14-23-20(24)18-7-6-16(2)13-19(18)22/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,24)
InChIKeyHPOLOHRYNBQQDM-UHFFFAOYSA-N
MW449.33 g/mol
LogP4.39
Rot. Bonds4

About 2-iodo-4-methyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]benzamide

2-iodo-4-methyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]benzamide (PubChem CID 100528479) has the molecular formula C21H24INO2 and a molecular weight of 449.33 g/mol. Its IUPAC name is 2-iodo-4-methyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-iodo-4-methyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]benzamide
PubChem CID100528479
Molecular FormulaC21H24INO2
Molecular Weight449.33 g/mol
Exact Mass449.09
IUPAC Name2-iodo-4-methyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]benzamide
SMILESCc1cccc(C2(CNC(=O)c3ccc(C)cc3I)CCOCC2)c1
InChIInChI=1S/C21H24INO2/c1-15-4-3-5-17(12-15)21(8-10-25-11-9-21)14-23-20(24)18-7-6-16(2)13-19(18)22/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,24)
InChIKeyHPOLOHRYNBQQDM-UHFFFAOYSA-N
XLogP4.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-4-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]benzamide
CID 100528468
N-[[4-(3-methylphenyl)oxan-4-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 100517750
N-methyl-1-[4-(3-methylphenyl)oxan-4-yl]methanamine
CID 62596266
1-[(4-hydroxyoxan-4-yl)methyl]-3-[[1-(3-methylphenyl)cyclopentyl]methyl]urea
CID 110936718
2-methyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]propan-2-amine
CID 62594988
4-ethyl-4-(3-methylphenyl)oxane
CID 143442460
2-hydroxy-4-methyl-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 32625534
3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 100514729
5-amino-2-methyl-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 120623335
ethane;4-ethyl-4-(3-methylphenyl)oxane
CID 143442459
2,4-dichloro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 1082222
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-(3-methylphenyl)acetamide
CID 27450137

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-methyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]benzamide?
The IUPAC name of 2-iodo-4-methyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]benzamide (CID 100528479) is 2-iodo-4-methyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]benzamide.
What is the SMILES notation for 2-iodo-4-methyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]benzamide?
The canonical SMILES for 2-iodo-4-methyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]benzamide is Cc1cccc(C2(CNC(=O)c3ccc(C)cc3I)CCOCC2)c1.
What is the InChIKey of 2-iodo-4-methyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]benzamide?
The InChIKey is HPOLOHRYNBQQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24INO2/c1-15-4-3-5-17(12-15)21(8-10-25-11-9-21)14-23-20(24)18-7-6-16(2)13-19(18)22/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,24).
What are the key properties of 2-iodo-4-methyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]benzamide?
2-iodo-4-methyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]benzamide has a molecular weight of 449.33 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-methyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]benzamide is sourced from PubChem (CID 100528479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).