N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide

C20H25N3O4 — CID 108538910

IUPACN-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide
SMILESCC(C(=O)NCCNC(=O)C1CCCCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H25N3O4/c1-13(23-19(26)15-9-5-6-10-16(15)20(23)27)17(24)21-11-12-22-18(25)14-7-3-2-4-8-14/h5-6,9-10,13-14H,2-4,7-8,11-12H2,1H3,(H,21,24)(H,22,25)
InChIKeyRSZKRYZWIIDALM-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.48
Rot. Bonds6

About N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide

N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide (PubChem CID 108538910) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide
PubChem CID108538910
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC NameN-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide
SMILESCC(C(=O)NCCNC(=O)C1CCCCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H25N3O4/c1-13(23-19(26)15-9-5-6-10-16(15)20(23)27)17(24)21-11-12-22-18(25)14-7-3-2-4-8-14/h5-6,9-10,13-14H,2-4,7-8,11-12H2,1H3,(H,21,24)(H,22,25)
InChIKeyRSZKRYZWIIDALM-UHFFFAOYSA-N
XLogP1.48
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2R)-2-[[2-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108755781
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxyacetyl)amino]ethyl]propanamide
CID 108540329
N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 19165323
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 776917
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide
CID 108538961
2-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 3128939
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide
CID 108537941
benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
CID 108571870
(2R)-N-[(2-chlorophenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2495850
2-(1,3-dioxoisoindol-2-yl)-N-(2-naphthalen-1-ylethyl)propanamide
CID 2920554
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]propanamide
CID 108540316
2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide
CID 108571848

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide (CID 108538910) is N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide is CC(C(=O)NCCNC(=O)C1CCCCC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide?
The InChIKey is RSZKRYZWIIDALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13(23-19(26)15-9-5-6-10-16(15)20(23)27)17(24)21-11-12-22-18(25)14-7-3-2-4-8-14/h5-6,9-10,13-14H,2-4,7-8,11-12H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide?
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide has a molecular weight of 371.44 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 108538910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).