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

C24H32INO4 — CID 171078568

IUPACbenzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylbutoxy]-2-methylpropyl]-N-methylcarbamate
SMILESCN(CC(C)(C)OCCC(C)(CO)c1cccc(I)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H32INO4/c1-23(2,17-26(4)22(28)29-16-19-9-6-5-7-10-19)30-14-13-24(3,18-27)20-11-8-12-21(25)15-20/h5-12,15,27H,13-14,16-18H2,1-4H3
InChIKeyGBPCQQBCRQNMHK-UHFFFAOYSA-N
MW525.43 g/mol
LogP5.00
Rot. Bonds10

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

benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylbutoxy]-2-methylpropyl]-N-methylcarbamate (PubChem CID 171078568) has the molecular formula C24H32INO4 and a molecular weight of 525.43 g/mol. Its IUPAC name is benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylbutoxy]-2-methylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylbutoxy]-2-methylpropyl]-N-methylcarbamate
PubChem CID171078568
Molecular FormulaC24H32INO4
Molecular Weight525.43 g/mol
Exact Mass525.14
IUPAC Namebenzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylbutoxy]-2-methylpropyl]-N-methylcarbamate
SMILESCN(CC(C)(C)OCCC(C)(CO)c1cccc(I)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H32INO4/c1-23(2,17-26(4)22(28)29-16-19-9-6-5-7-10-19)30-14-13-24(3,18-27)20-11-8-12-21(25)15-20/h5-12,15,27H,13-14,16-18H2,1-4H3
InChIKeyGBPCQQBCRQNMHK-UHFFFAOYSA-N
XLogP5.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.43
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylbutoxy]-2-methylpropyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[2-[3-(3-iodophenyl)-3-methyl-4-oxopentoxy]-2-methylpropyl]-N-methylcarbamate
CID 171078084
benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylpentoxy]-2-methylpropyl]-N-methylcarbamate
CID 171078512
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 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate
CID 171077476
benzyl N-(2,2-dimethyl-6-oxohexyl)-N-methylcarbamate
CID 171078650
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
benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylbutoxy]-2-methylpropyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylbutoxy]-2-methylpropyl]-N-methylcarbamate (CID 171078568) is benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylbutoxy]-2-methylpropyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylbutoxy]-2-methylpropyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylbutoxy]-2-methylpropyl]-N-methylcarbamate is CN(CC(C)(C)OCCC(C)(CO)c1cccc(I)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylbutoxy]-2-methylpropyl]-N-methylcarbamate?
The InChIKey is GBPCQQBCRQNMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32INO4/c1-23(2,17-26(4)22(28)29-16-19-9-6-5-7-10-19)30-14-13-24(3,18-27)20-11-8-12-21(25)15-20/h5-12,15,27H,13-14,16-18H2,1-4H3.
What are the key properties of benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylbutoxy]-2-methylpropyl]-N-methylcarbamate?
benzyl N-[2-[4-hydroxy-3-(3-iodophenyl)-3-methylbutoxy]-2-methylpropyl]-N-methylcarbamate has a molecular weight of 525.43 g/mol, XLogP of 5.00, 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-methylbutoxy]-2-methylpropyl]-N-methylcarbamate is sourced from PubChem (CID 171078568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).