(4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate

C19H20INO6 — CID 155681546

IUPAC(4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate
SMILESCOc1ccc(COC(=O)NCCc2cc3c(c(OC)c2I)OCO3)cc1
InChIInChI=1S/C19H20INO6/c1-23-14-5-3-12(4-6-14)10-25-19(22)21-8-7-13-9-15-17(27-11-26-15)18(24-2)16(13)20/h3-6,9H,7-8,10-11H2,1-2H3,(H,21,22)
InChIKeyFZWOTYYLDRFVHU-UHFFFAOYSA-N
MW485.27 g/mol
LogP3.51
Rot. Bonds7

About (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate

(4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate (PubChem CID 155681546) has the molecular formula C19H20INO6 and a molecular weight of 485.27 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate
PubChem CID155681546
Molecular FormulaC19H20INO6
Molecular Weight485.27 g/mol
Exact Mass485.03
IUPAC Name(4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate
SMILESCOc1ccc(COC(=O)NCCc2cc3c(c(OC)c2I)OCO3)cc1
InChIInChI=1S/C19H20INO6/c1-23-14-5-3-12(4-6-14)10-25-19(22)21-8-7-13-9-15-17(27-11-26-15)18(24-2)16(13)20/h3-6,9H,7-8,10-11H2,1-2H3,(H,21,22)
InChIKeyFZWOTYYLDRFVHU-UHFFFAOYSA-N
XLogP3.51
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.27
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)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

methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-[(4-methoxyphenyl)methoxycarbonylamino]ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
CID 155681590
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
(4-methoxyphenyl)methyl N-[2-(dimethylamino)ethyl]carbamate
CID 127523781
2-(7-methoxy-6-methyl-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 45097791
benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate
CID 56697981
benzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine
CID 158225317
2,3-dimethoxy-6-[(E)-2-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]ethenyl]benzoic acid
CID 175074190
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556909
methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(methoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
CID 155681592
methyl 2,3-dimethoxy-6-[3-[4-methoxy-6-[2-(prop-2-enoxycarbonylamino)ethyl]-1,3-benzodioxol-5-yl]oxiran-2-yl]benzoate
CID 155681563
7-chloro-N-[(4-methoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 9404639
methyl N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]carbamate
CID 115190728

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate?
The IUPAC name of (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate (CID 155681546) is (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate.
What is the SMILES notation for (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate?
The canonical SMILES for (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate is COc1ccc(COC(=O)NCCc2cc3c(c(OC)c2I)OCO3)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate?
The InChIKey is FZWOTYYLDRFVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20INO6/c1-23-14-5-3-12(4-6-14)10-25-19(22)21-8-7-13-9-15-17(27-11-26-15)18(24-2)16(13)20/h3-6,9H,7-8,10-11H2,1-2H3,(H,21,22).
What are the key properties of (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate?
(4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate has a molecular weight of 485.27 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl N-[2-(6-iodo-7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate is sourced from PubChem (CID 155681546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).