[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

C25H25N3O7 — CID 41179691

IUPAC[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(NC(=O)NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1
InChIInChI=1S/C25H25N3O7/c1-34-18-10-8-16(9-11-18)26-25(33)27-21(29)14-35-24(32)15-7-12-19-20(13-15)23(31)28(22(19)30)17-5-3-2-4-6-17/h7-13,17H,2-6,14H2,1H3,(H2,26,27,29,33)
InChIKeyHYMKRHLVVJDJBX-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.13
Rot. Bonds6

About [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate

[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 41179691) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID41179691
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Name[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
SMILESCOc1ccc(NC(=O)NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1
InChIInChI=1S/C25H25N3O7/c1-34-18-10-8-16(9-11-18)26-25(33)27-21(29)14-35-24(32)15-7-12-19-20(13-15)23(31)28(22(19)30)17-5-3-2-4-6-17/h7-13,17H,2-6,14H2,1H3,(H2,26,27,29,33)
InChIKeyHYMKRHLVVJDJBX-UHFFFAOYSA-N
XLogP3.13
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 34930757
[2-[[(2R)-1-methoxypropan-2-yl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 51467731
[2-(4-methylphenyl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 1216638
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 24671628
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 41179508
[2-(2-ethoxyanilino)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 41179628
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 7905163
[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 42985777
[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 41179507
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 26005883
methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate
CID 108874216
[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 40834208

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate (CID 41179691) is [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is COc1ccc(NC(=O)NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is HYMKRHLVVJDJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O7/c1-34-18-10-8-16(9-11-18)26-25(33)27-21(29)14-35-24(32)15-7-12-19-20(13-15)23(31)28(22(19)30)17-5-3-2-4-6-17/h7-13,17H,2-6,14H2,1H3,(H2,26,27,29,33).
What are the key properties of [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate?
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 479.49 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 41179691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).