[4-(propanoylamino)phenyl]methyl N-[6-[hydroxy(iodo)phosphinothioyl]oxyhexyl]carbamate

C17H26IN2O5PS — CID 166730479

IUPAC[4-(propanoylamino)phenyl]methyl N-[6-[hydroxy(iodo)phosphinothioyl]oxyhexyl]carbamate
SMILESCCC(=O)Nc1ccc(COC(=O)NCCCCCCOP(O)(=S)I)cc1
InChIInChI=1S/C17H26IN2O5PS/c1-2-16(21)20-15-9-7-14(8-10-15)13-24-17(22)19-11-5-3-4-6-12-25-26(18,23)27/h7-10H,2-6,11-13H2,1H3,(H,19,22)(H,20,21)(H,23,27)
InChIKeySWFHNSXMXASQOE-UHFFFAOYSA-N
MW528.35 g/mol
LogP4.49
Rot. Bonds12

About [4-(propanoylamino)phenyl]methyl N-[6-[hydroxy(iodo)phosphinothioyl]oxyhexyl]carbamate

[4-(propanoylamino)phenyl]methyl N-[6-[hydroxy(iodo)phosphinothioyl]oxyhexyl]carbamate (PubChem CID 166730479) has the molecular formula C17H26IN2O5PS and a molecular weight of 528.35 g/mol. Its IUPAC name is [4-(propanoylamino)phenyl]methyl N-[6-[hydroxy(iodo)phosphinothioyl]oxyhexyl]carbamate.

Molecular Properties

Compound Name[4-(propanoylamino)phenyl]methyl N-[6-[hydroxy(iodo)phosphinothioyl]oxyhexyl]carbamate
PubChem CID166730479
Molecular FormulaC17H26IN2O5PS
Molecular Weight528.35 g/mol
Exact Mass528.03
IUPAC Name[4-(propanoylamino)phenyl]methyl N-[6-[hydroxy(iodo)phosphinothioyl]oxyhexyl]carbamate
SMILESCCC(=O)Nc1ccc(COC(=O)NCCCCCCOP(O)(=S)I)cc1
InChIInChI=1S/C17H26IN2O5PS/c1-2-16(21)20-15-9-7-14(8-10-15)13-24-17(22)19-11-5-3-4-6-12-25-26(18,23)27/h7-10H,2-6,11-13H2,1H3,(H,19,22)(H,20,21)(H,23,27)
InChIKeySWFHNSXMXASQOE-UHFFFAOYSA-N
XLogP4.49
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.35
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate
CID 66606031
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]butyl]carbamate
CID 58664815
[4-(propanoylamino)phenyl]methyl N-[4-(2-hydroxy-3-iodopropoxy)-2,3-dimethylbutyl]carbamate
CID 166729892
5-[[4-[4-(butylcarbamoyloxy)butoxycarbonyloxy]-3,5-dimethylphenyl]methoxycarbonylamino]pentoxy-methylphosphinic acid
CID 59562200
benzyl N-(5-aminooxypentyl)carbamate;hydrochloride
CID 165436022
(4-aminophenyl)methyl N-propylcarbamate
CID 142910481
ethyl N-[4-[4-(aminomethyl)anilino]-4-oxobutyl]carbamate
CID 163196881
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
ethoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 89155670
N-hexyl-4-(propanoylamino)benzamide
CID 17257310

Frequently Asked Questions

What is the IUPAC name of [4-(propanoylamino)phenyl]methyl N-[6-[hydroxy(iodo)phosphinothioyl]oxyhexyl]carbamate?
The IUPAC name of [4-(propanoylamino)phenyl]methyl N-[6-[hydroxy(iodo)phosphinothioyl]oxyhexyl]carbamate (CID 166730479) is [4-(propanoylamino)phenyl]methyl N-[6-[hydroxy(iodo)phosphinothioyl]oxyhexyl]carbamate.
What is the SMILES notation for [4-(propanoylamino)phenyl]methyl N-[6-[hydroxy(iodo)phosphinothioyl]oxyhexyl]carbamate?
The canonical SMILES for [4-(propanoylamino)phenyl]methyl N-[6-[hydroxy(iodo)phosphinothioyl]oxyhexyl]carbamate is CCC(=O)Nc1ccc(COC(=O)NCCCCCCOP(O)(=S)I)cc1.
What is the InChIKey of [4-(propanoylamino)phenyl]methyl N-[6-[hydroxy(iodo)phosphinothioyl]oxyhexyl]carbamate?
The InChIKey is SWFHNSXMXASQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26IN2O5PS/c1-2-16(21)20-15-9-7-14(8-10-15)13-24-17(22)19-11-5-3-4-6-12-25-26(18,23)27/h7-10H,2-6,11-13H2,1H3,(H,19,22)(H,20,21)(H,23,27).
What are the key properties of [4-(propanoylamino)phenyl]methyl N-[6-[hydroxy(iodo)phosphinothioyl]oxyhexyl]carbamate?
[4-(propanoylamino)phenyl]methyl N-[6-[hydroxy(iodo)phosphinothioyl]oxyhexyl]carbamate has a molecular weight of 528.35 g/mol, XLogP of 4.49, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propanoylamino)phenyl]methyl N-[6-[hydroxy(iodo)phosphinothioyl]oxyhexyl]carbamate is sourced from PubChem (CID 166730479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).