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

C21H24INO2 — CID 100528468

IUPAC2-iodo-4-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]benzamide
SMILESCc1ccc(C(=O)NCC2(c3ccccc3C)CCOCC2)c(I)c1
InChIInChI=1S/C21H24INO2/c1-15-7-8-17(19(22)13-15)20(24)23-14-21(9-11-25-12-10-21)18-6-4-3-5-16(18)2/h3-8,13H,9-12,14H2,1-2H3,(H,23,24)
InChIKeyDJGXVAIKUOEGDX-UHFFFAOYSA-N
MW449.33 g/mol
LogP4.39
Rot. Bonds4

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

2-iodo-4-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]benzamide (PubChem CID 100528468) has the molecular formula C21H24INO2 and a molecular weight of 449.33 g/mol. Its IUPAC name is 2-iodo-4-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-iodo-4-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]benzamide
PubChem CID100528468
Molecular FormulaC21H24INO2
Molecular Weight449.33 g/mol
Exact Mass449.09
IUPAC Name2-iodo-4-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]benzamide
SMILESCc1ccc(C(=O)NCC2(c3ccccc3C)CCOCC2)c(I)c1
InChIInChI=1S/C21H24INO2/c1-15-7-8-17(19(22)13-15)20(24)23-14-21(9-11-25-12-10-21)18-6-4-3-5-16(18)2/h3-8,13H,9-12,14H2,1-2H3,(H,23,24)
InChIKeyDJGXVAIKUOEGDX-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-(3-methylphenyl)oxan-4-yl]methyl]benzamide
CID 100528479
N-[[4-(2-methylphenyl)oxan-4-yl]methyl]acetamide
CID 47071133
N-[[4-(2-methylphenyl)oxan-4-yl]methyl]furan-2-carboxamide
CID 47071137
2-chloro-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]acetamide
CID 154856535
3-amino-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]benzamide;hydrochloride
CID 119749819
2-(4-aminophenyl)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]acetamide
CID 119749794
2-amino-2-(4-methylphenyl)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]acetamide;hydrochloride
CID 120667836
1-(1-hydroxypropan-2-yl)-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]urea
CID 110904185
3-amino-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]butanamide
CID 119749830
N-[[4-(2-methylphenyl)oxan-4-yl]methyl]-2-phenoxyacetamide
CID 47071147
(1S)-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 94626737
1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea
CID 71869916

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]benzamide?
The IUPAC name of 2-iodo-4-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]benzamide (CID 100528468) is 2-iodo-4-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]benzamide.
What is the SMILES notation for 2-iodo-4-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]benzamide?
The canonical SMILES for 2-iodo-4-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]benzamide is Cc1ccc(C(=O)NCC2(c3ccccc3C)CCOCC2)c(I)c1.
What is the InChIKey of 2-iodo-4-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]benzamide?
The InChIKey is DJGXVAIKUOEGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24INO2/c1-15-7-8-17(19(22)13-15)20(24)23-14-21(9-11-25-12-10-21)18-6-4-3-5-16(18)2/h3-8,13H,9-12,14H2,1-2H3,(H,23,24).
What are the key properties of 2-iodo-4-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]benzamide?
2-iodo-4-methyl-N-[[4-(2-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-(2-methylphenyl)oxan-4-yl]methyl]benzamide is sourced from PubChem (CID 100528468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).