iodo N-[2-[[4-(iodoamino)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C13H17I2N3O4 — CID 171843588

IUPACiodo N-[2-[[4-(iodoamino)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OCc1ccc(NI)cc1)C(=O)OI
InChIInChI=1S/C13H17I2N3O4/c1-17(7-8-18(2)13(20)22-15)12(19)21-9-10-3-5-11(16-14)6-4-10/h3-6,16H,7-9H2,1-2H3
InChIKeyMYVLFHIUMANAPA-UHFFFAOYSA-N
MW533.10 g/mol
LogP3.44
Rot. Bonds6

About iodo N-[2-[[4-(iodoamino)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

iodo N-[2-[[4-(iodoamino)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 171843588) has the molecular formula C13H17I2N3O4 and a molecular weight of 533.10 g/mol. Its IUPAC name is iodo N-[2-[[4-(iodoamino)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nameiodo N-[2-[[4-(iodoamino)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID171843588
Molecular FormulaC13H17I2N3O4
Molecular Weight533.10 g/mol
Exact Mass532.93
IUPAC Nameiodo N-[2-[[4-(iodoamino)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OCc1ccc(NI)cc1)C(=O)OI
InChIInChI=1S/C13H17I2N3O4/c1-17(7-8-18(2)13(20)22-15)12(19)21-9-10-3-5-11(16-14)6-4-10/h3-6,16H,7-9H2,1-2H3
InChIKeyMYVLFHIUMANAPA-UHFFFAOYSA-N
XLogP3.44
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.10
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(methylamino)phenyl]methyl N-[2-[ethoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate
CID 171843698
methane;[4-(methylamino)phenyl]methyl N-[2-[methoxycarbonyl(methyl)amino]ethyl]-N-methylcarbamate;molecular hydrogen
CID 171843577
[4-(iodoamino)phenyl]methyl pentanoate
CID 162430884
(4-methylphenyl)methyl N-[2-[butanoyl(methyl)amino]ethyl]-N-methylcarbamate
CID 178047297
ethane;(4-methylphenyl)methyl N-methyl-N-[2-[methyl(propanoyl)amino]ethyl]carbamate
CID 178047000
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041
(4-methylphenyl)methyl N-(2-acetamidoethyl)-N-methylcarbamate
CID 167648938
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]carbamate
CID 142369611
carbanide;ethane;(4-methylphenyl)methyl N-methyl-N-[2-[methyl(oxomethyl)amino]ethyl]carbamate;vanadium(2+)
CID 178047272
[4-(methylamino)phenyl]methyl N-[3-[acetyl(methyl)amino]-2,2-dimethylpropyl]-N-methylcarbamate
CID 135270980
benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate
CID 59256379

Frequently Asked Questions

What is the IUPAC name of iodo N-[2-[[4-(iodoamino)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of iodo N-[2-[[4-(iodoamino)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 171843588) is iodo N-[2-[[4-(iodoamino)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for iodo N-[2-[[4-(iodoamino)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for iodo N-[2-[[4-(iodoamino)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OCc1ccc(NI)cc1)C(=O)OI.
What is the InChIKey of iodo N-[2-[[4-(iodoamino)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is MYVLFHIUMANAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17I2N3O4/c1-17(7-8-18(2)13(20)22-15)12(19)21-9-10-3-5-11(16-14)6-4-10/h3-6,16H,7-9H2,1-2H3.
What are the key properties of iodo N-[2-[[4-(iodoamino)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
iodo N-[2-[[4-(iodoamino)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 533.10 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iodo N-[2-[[4-(iodoamino)phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 171843588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).