3-[4-hydroxy-3-(2-iodoethyl)-2-oxoimidazol-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate

C28H52IN3O5 — CID 54294490

IUPAC3-[4-hydroxy-3-(2-iodoethyl)-2-oxoimidazol-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate
SMILESCCCCCCCCCCCCCCCC(NC(=O)OCCCn1cc(O)n(CCI)c1=O)C(C)OC
InChIInChI=1S/C28H52IN3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(24(2)36-3)30-27(34)37-22-17-20-31-23-26(33)32(21-19-29)28(31)35/h23-25,33H,4-22H2,1-3H3,(H,30,34)
InChIKeyRZVKSWKAXUUXSG-UHFFFAOYSA-N
MW637.64 g/mol
LogP6.79
Rot. Bonds23

About 3-[4-hydroxy-3-(2-iodoethyl)-2-oxoimidazol-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate

3-[4-hydroxy-3-(2-iodoethyl)-2-oxoimidazol-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate (PubChem CID 54294490) has the molecular formula C28H52IN3O5 and a molecular weight of 637.64 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(2-iodoethyl)-2-oxoimidazol-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate.

Molecular Properties

Compound Name3-[4-hydroxy-3-(2-iodoethyl)-2-oxoimidazol-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate
PubChem CID54294490
Molecular FormulaC28H52IN3O5
Molecular Weight637.64 g/mol
Exact Mass637.30
IUPAC Name3-[4-hydroxy-3-(2-iodoethyl)-2-oxoimidazol-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate
SMILESCCCCCCCCCCCCCCCC(NC(=O)OCCCn1cc(O)n(CCI)c1=O)C(C)OC
InChIInChI=1S/C28H52IN3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(24(2)36-3)30-27(34)37-22-17-20-31-23-26(33)32(21-19-29)28(31)35/h23-25,33H,4-22H2,1-3H3,(H,30,34)
InChIKeyRZVKSWKAXUUXSG-UHFFFAOYSA-N
XLogP6.79
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.64
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-hydroxy-3-(2-iodoethyl)-2-oxoimidazol-1-yl]propyl N-(2-methoxyoctadecan-3-yl)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

3-[3-[2-[(1-ethylpyridin-1-ium-2-carbonyl)amino]ethyl]-2,5-dioxoimidazolidin-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate
CID 67868618
2-[acetyl-[3-(2-methoxyoctadecan-3-ylcarbamoyloxy)propyl]carbamoyl]oxyethyl-trimethylazanium
CID 54438594
methyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate
CID 10991759
butyl N-(1-iodopropan-2-yl)carbamate
CID 54517423
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
2-(butoxycarbonylamino)octanoic acid
CID 87548518
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168
butyl N-(1-amino-3-methylbutan-2-yl)carbamate
CID 151488236
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
tetradecyl 2-(ethoxycarbonylamino)pentanoate
CID 91718836

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(2-iodoethyl)-2-oxoimidazol-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate?
The IUPAC name of 3-[4-hydroxy-3-(2-iodoethyl)-2-oxoimidazol-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate (CID 54294490) is 3-[4-hydroxy-3-(2-iodoethyl)-2-oxoimidazol-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate.
What is the SMILES notation for 3-[4-hydroxy-3-(2-iodoethyl)-2-oxoimidazol-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate?
The canonical SMILES for 3-[4-hydroxy-3-(2-iodoethyl)-2-oxoimidazol-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate is CCCCCCCCCCCCCCCC(NC(=O)OCCCn1cc(O)n(CCI)c1=O)C(C)OC.
What is the InChIKey of 3-[4-hydroxy-3-(2-iodoethyl)-2-oxoimidazol-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate?
The InChIKey is RZVKSWKAXUUXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52IN3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(24(2)36-3)30-27(34)37-22-17-20-31-23-26(33)32(21-19-29)28(31)35/h23-25,33H,4-22H2,1-3H3,(H,30,34).
What are the key properties of 3-[4-hydroxy-3-(2-iodoethyl)-2-oxoimidazol-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate?
3-[4-hydroxy-3-(2-iodoethyl)-2-oxoimidazol-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate has a molecular weight of 637.64 g/mol, XLogP of 6.79, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(2-iodoethyl)-2-oxoimidazol-1-yl]propyl N-(2-methoxyoctadecan-3-yl)carbamate is sourced from PubChem (CID 54294490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).