5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

C22H29IN2O6 — CID 5056176

IUPAC5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCC(=O)N(CC1CCCO1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O
InChIInChI=1S/C22H29IN2O6/c1-14(27)25(13-16-5-4-10-30-16)18-11-15(22(29)24-8-9-26)12-20(21(18)28)31-19-7-3-2-6-17(19)23/h2-3,6-7,12,16,18,20-21,26,28H,4-5,8-11,13H2,1H3,(H,24,29)
InChIKeyBPNCOABIQMGLHR-UHFFFAOYSA-N
MW544.39 g/mol
LogP1.23
Rot. Bonds8

About 5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 5056176) has the molecular formula C22H29IN2O6 and a molecular weight of 544.39 g/mol. Its IUPAC name is 5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
PubChem CID5056176
Molecular FormulaC22H29IN2O6
Molecular Weight544.39 g/mol
Exact Mass544.11
IUPAC Name5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
SMILESCC(=O)N(CC1CCCO1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O
InChIInChI=1S/C22H29IN2O6/c1-14(27)25(13-16-5-4-10-30-16)18-11-15(22(29)24-8-9-26)12-20(21(18)28)31-19-7-3-2-6-17(19)23/h2-3,6-7,12,16,18,20-21,26,28H,4-5,8-11,13H2,1H3,(H,24,29)
InChIKeyBPNCOABIQMGLHR-UHFFFAOYSA-N
XLogP1.23
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.39
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[oxolan-2-ylmethyl(propanoyl)amino]cyclohexene-1-carboxamide
CID 5019524
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[(2R)-oxolan-2-yl]methyl-pentanoylamino]cyclohexene-1-carboxamide
CID 6717661
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)-5-[[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide
CID 6717676
N-benzyl-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 4257084
(3S,4S,5R)-5-[acetyl(3-methylbutyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717446
N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 4570900
N-[(2-fluorophenyl)methyl]-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 4065847
N-(3-ethoxypropyl)-N-[(1R,5S,6S)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 6717524
(3S,4S,5R)-5-[acetyl(1-adamantylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717806
(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[[(2S)-oxolan-2-yl]methyl-(2-phenylacetyl)amino]cyclohexene-1-carboxamide
CID 6721228
N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
CID 5096494
(3S,4S,5R)-5-[cyclopentanecarbonyl(cyclopropylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
CID 6717583

Frequently Asked Questions

What is the IUPAC name of 5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The IUPAC name of 5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 5056176) is 5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.
What is the SMILES notation for 5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The canonical SMILES for 5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CC(=O)N(CC1CCCO1)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O.
What is the InChIKey of 5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
The InChIKey is BPNCOABIQMGLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29IN2O6/c1-14(27)25(13-16-5-4-10-30-16)18-11-15(22(29)24-8-9-26)12-20(21(18)28)31-19-7-3-2-6-17(19)23/h2-3,6-7,12,16,18,20-21,26,28H,4-5,8-11,13H2,1H3,(H,24,29).
What are the key properties of 5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?
5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 544.39 g/mol, XLogP of 1.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[acetyl(oxolan-2-ylmethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 5056176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).