benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate

C18H20INO4 — CID 56697981

IUPACbenzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate
SMILESCOc1cc(I)c(CCNC(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C18H20INO4/c1-22-16-10-14(15(19)11-17(16)23-2)8-9-20-18(21)24-12-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,21)
InChIKeyPROPCPDNPGICDP-UHFFFAOYSA-N
MW441.27 g/mol
LogP3.78
Rot. Bonds7

About benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate

benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate (PubChem CID 56697981) has the molecular formula C18H20INO4 and a molecular weight of 441.27 g/mol. Its IUPAC name is benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate
PubChem CID56697981
Molecular FormulaC18H20INO4
Molecular Weight441.27 g/mol
Exact Mass441.04
IUPAC Namebenzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate
SMILESCOc1cc(I)c(CCNC(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C18H20INO4/c1-22-16-10-14(15(19)11-17(16)23-2)8-9-20-18(21)24-12-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,21)
InChIKeyPROPCPDNPGICDP-UHFFFAOYSA-N
XLogP3.78
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate 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-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351
benzyl N-[2-(2-formyl-3,4-dimethoxyphenyl)ethyl]carbamate
CID 10315399
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 14103856
benzyl N-[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 110324084
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
benzyl N-[2-(2,4-difluoro-5-hydroxyphenyl)ethyl]carbamate
CID 68718683
benzyl N-[2-(2-tert-butyl-3,4-dichloro-6-methoxyphenyl)ethyl]carbamate
CID 88540529
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate (CID 56697981) is benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate is COc1cc(I)c(CCNC(=O)OCc2ccccc2)cc1OC.
What is the InChIKey of benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate?
The InChIKey is PROPCPDNPGICDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20INO4/c1-22-16-10-14(15(19)11-17(16)23-2)8-9-20-18(21)24-12-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,21).
What are the key properties of benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate?
benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate has a molecular weight of 441.27 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 56697981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).