benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate

C25H34INO4 — CID 171078512

IUPACbenzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate
SMILESCC(O)C(C)(CCOC(C)(C)CN(C)C(=O)OCc1ccccc1)c1cccc(I)c1
InChIInChI=1S/C25H34INO4/c1-19(28)25(4,21-12-9-13-22(26)16-21)14-15-31-24(2,3)18-27(5)23(29)30-17-20-10-7-6-8-11-20/h6-13,16,19,28H,14-15,17-18H2,1-5H3
InChIKeyZSEOQQQAOALYRI-UHFFFAOYSA-N
MW539.45 g/mol
LogP5.38
Rot. Bonds10

About benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate

benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate (PubChem CID 171078512) has the molecular formula C25H34INO4 and a molecular weight of 539.45 g/mol. Its IUPAC name is benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate
PubChem CID171078512
Molecular FormulaC25H34INO4
Molecular Weight539.45 g/mol
Exact Mass539.15
IUPAC Namebenzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate
SMILESCC(O)C(C)(CCOC(C)(C)CN(C)C(=O)OCc1ccccc1)c1cccc(I)c1
InChIInChI=1S/C25H34INO4/c1-19(28)25(4,21-12-9-13-22(26)16-21)14-15-31-24(2,3)18-27(5)23(29)30-17-20-10-7-6-8-11-20/h6-13,16,19,28H,14-15,17-18H2,1-5H3
InChIKeyZSEOQQQAOALYRI-UHFFFAOYSA-N
XLogP5.38
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.45
LogP ≤ 55.38
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

benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylbutoxy]-2-methylpropyl]-N-methylcarbamate
CID 171078568
benzyl N-[2-[3-(3-iodophenyl)-3-methyl-4-oxopentoxy]-2-methylpropyl]-N-methylcarbamate
CID 171078084
benzyl (2R)-2-(3-iodophenyl)-2,6,6-trimethyl-7-[methyl(phenylmethoxycarbonyl)amino]heptanoate
CID 176798952
benzyl N-[3-[4-bromo-2-(3-iodophenyl)-2-methyl-3-oxobutoxy]-2,2-dimethylpropyl]-N-methylcarbamate
CID 171078353
benzyl N-[2-[5-chloro-3-(3-iodophenyl)-3-methyl-4-oxopentyl]sulfonylethyl]-N-methylcarbamate
CID 171076338
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
benzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate
CID 171078650
3-(3-methyl-3-phenylmethoxybutoxy)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 146471794
2-[methyl(phenylmethoxycarbonyl)amino]-2-phenylpropanoic acid
CID 67917348
benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate
CID 59256379
benzyl N,N-dimethylcarbamate
CID 12963450

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate (CID 171078512) is benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate is CC(O)C(C)(CCOC(C)(C)CN(C)C(=O)OCc1ccccc1)c1cccc(I)c1.
What is the InChIKey of benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate?
The InChIKey is ZSEOQQQAOALYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34INO4/c1-19(28)25(4,21-12-9-13-22(26)16-21)14-15-31-24(2,3)18-27(5)23(29)30-17-20-10-7-6-8-11-20/h6-13,16,19,28H,14-15,17-18H2,1-5H3.
What are the key properties of benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate?
benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate has a molecular weight of 539.45 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate is sourced from PubChem (CID 171078512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).