methyl N-[4-[1-(3-iodoanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate

C17H17IN2O4 — CID 60522538

IUPACmethyl N-[4-[1-(3-iodoanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate
SMILESCOC(=O)Nc1ccc(OC(C)C(=O)Nc2cccc(I)c2)cc1
InChIInChI=1S/C17H17IN2O4/c1-11(16(21)19-14-5-3-4-12(18)10-14)24-15-8-6-13(7-9-15)20-17(22)23-2/h3-11H,1-2H3,(H,19,21)(H,20,22)
InChIKeyBMVDNKOHENWADR-UHFFFAOYSA-N
MW440.24 g/mol
LogP3.88
Rot. Bonds5

About methyl N-[4-[1-(3-iodoanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate

methyl N-[4-[1-(3-iodoanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate (PubChem CID 60522538) has the molecular formula C17H17IN2O4 and a molecular weight of 440.24 g/mol. Its IUPAC name is methyl N-[4-[1-(3-iodoanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[1-(3-iodoanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate
PubChem CID60522538
Molecular FormulaC17H17IN2O4
Molecular Weight440.24 g/mol
Exact Mass440.02
IUPAC Namemethyl N-[4-[1-(3-iodoanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate
SMILESCOC(=O)Nc1ccc(OC(C)C(=O)Nc2cccc(I)c2)cc1
InChIInChI=1S/C17H17IN2O4/c1-11(16(21)19-14-5-3-4-12(18)10-14)24-15-8-6-13(7-9-15)20-17(22)23-2/h3-11H,1-2H3,(H,19,21)(H,20,22)
InChIKeyBMVDNKOHENWADR-UHFFFAOYSA-N
XLogP3.88
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-acetylphenoxy)-N-(3-iodophenyl)propanamide
CID 26517522
2-(4-cyanophenoxy)-N-(3-iodophenyl)propanamide
CID 78675814
(2S)-2-(3-chlorophenoxy)-N-(3-iodophenyl)propanamide
CID 1313423
2-(4-acetamidophenoxy)-N-(3-methoxyphenyl)propanamide
CID 4884235
N-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide
CID 2952531
methyl N-[3-[2-(3-fluorophenoxy)propanoylamino]phenyl]carbamate
CID 87025785
2-(3-methoxyphenoxy)-N-(4-methoxyphenyl)propanamide
CID 19203873
(2R)-N-(3-cyanophenyl)-2-(3-iodophenoxy)propanamide
CID 7694555
(2S)-2-(4-acetamidophenoxy)-N-(3-cyanophenyl)propanamide
CID 7642457
methyl N-[4-[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate
CID 94537725
2-methyl-N-[4-[[(2S)-2-phenoxypropanoyl]amino]phenyl]propanamide
CID 40976571
(2R)-N-(4-anilinophenyl)-2-(4-methoxyphenoxy)propanamide
CID 2203307

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[1-(3-iodoanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate?
The IUPAC name of methyl N-[4-[1-(3-iodoanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate (CID 60522538) is methyl N-[4-[1-(3-iodoanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate.
What is the SMILES notation for methyl N-[4-[1-(3-iodoanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate?
The canonical SMILES for methyl N-[4-[1-(3-iodoanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate is COC(=O)Nc1ccc(OC(C)C(=O)Nc2cccc(I)c2)cc1.
What is the InChIKey of methyl N-[4-[1-(3-iodoanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate?
The InChIKey is BMVDNKOHENWADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2O4/c1-11(16(21)19-14-5-3-4-12(18)10-14)24-15-8-6-13(7-9-15)20-17(22)23-2/h3-11H,1-2H3,(H,19,21)(H,20,22).
What are the key properties of methyl N-[4-[1-(3-iodoanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate?
methyl N-[4-[1-(3-iodoanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate has a molecular weight of 440.24 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[1-(3-iodoanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate is sourced from PubChem (CID 60522538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).