[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate

C23H29IN2O4 — CID 5168894

IUPAC[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate
SMILESCC(NC(=O)COC(=O)CNC(=O)c1ccccc1I)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29IN2O4/c1-14(23-9-15-6-16(10-23)8-17(7-15)11-23)26-20(27)13-30-21(28)12-25-22(29)18-4-2-3-5-19(18)24/h2-5,14-17H,6-13H2,1H3,(H,25,29)(H,26,27)
InChIKeyUJZJRAAGXRKNGH-UHFFFAOYSA-N
MW524.40 g/mol
LogP3.29
Rot. Bonds7

About [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate (PubChem CID 5168894) has the molecular formula C23H29IN2O4 and a molecular weight of 524.40 g/mol. Its IUPAC name is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate
PubChem CID5168894
Molecular FormulaC23H29IN2O4
Molecular Weight524.40 g/mol
Exact Mass524.12
IUPAC Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate
SMILESCC(NC(=O)COC(=O)CNC(=O)c1ccccc1I)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29IN2O4/c1-14(23-9-15-6-16(10-23)8-17(7-15)11-23)26-20(27)13-30-21(28)12-25-22(29)18-4-2-3-5-19(18)24/h2-5,14-17H,6-13H2,1H3,(H,25,29)(H,26,27)
InChIKeyUJZJRAAGXRKNGH-UHFFFAOYSA-N
XLogP3.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 53.29
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

N-[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl]-2-methylbenzamide
CID 46557706
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991478
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540227
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489152
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7859807
N-[1-(1-adamantyl)ethylcarbamothioyl]-2-iodobenzamide
CID 3648012
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7229133
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703887
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7664572
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 8000690
N-[1-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 4805369
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871042

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate?
The IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate (CID 5168894) is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate.
What is the SMILES notation for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate?
The canonical SMILES for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate is CC(NC(=O)COC(=O)CNC(=O)c1ccccc1I)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate?
The InChIKey is UJZJRAAGXRKNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29IN2O4/c1-14(23-9-15-6-16(10-23)8-17(7-15)11-23)26-20(27)13-30-21(28)12-25-22(29)18-4-2-3-5-19(18)24/h2-5,14-17H,6-13H2,1H3,(H,25,29)(H,26,27).
What are the key properties of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate?
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate has a molecular weight of 524.40 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate is sourced from PubChem (CID 5168894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).