N-[2-(cyclohexanecarbonylamino)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide

C26H29N3O4 — CID 55805700

IUPACN-[2-(cyclohexanecarbonylamino)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
SMILESO=C(NCCNC(=O)C1CCCCC1)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIInChI=1S/C26H29N3O4/c30-23(19-9-5-2-6-10-19)27-14-15-28-24(31)20-11-12-21-22(17-20)26(33)29(25(21)32)16-13-18-7-3-1-4-8-18/h1,3-4,7-8,11-12,17,19H,2,5-6,9-10,13-16H2,(H,27,30)(H,28,31)
InChIKeyDMDLCMUEMGACQN-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.95
Rot. Bonds8

About N-[2-(cyclohexanecarbonylamino)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide

N-[2-(cyclohexanecarbonylamino)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide (PubChem CID 55805700) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[2-(cyclohexanecarbonylamino)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexanecarbonylamino)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
PubChem CID55805700
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC NameN-[2-(cyclohexanecarbonylamino)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
SMILESO=C(NCCNC(=O)C1CCCCC1)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIInChI=1S/C26H29N3O4/c30-23(19-9-5-2-6-10-19)27-14-15-28-24(31)20-11-12-21-22(17-20)26(33)29(25(21)32)16-13-18-7-3-1-4-8-18/h1,3-4,7-8,11-12,17,19H,2,5-6,9-10,13-16H2,(H,27,30)(H,28,31)
InChIKeyDMDLCMUEMGACQN-UHFFFAOYSA-N
XLogP2.95
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.95
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

N-(3-hydroxypropyl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 78795995
N-benzyl-1-[1,3-dioxo-2-(2-phenylethyl)isoindole-5-carbonyl]piperidine-4-carboxamide
CID 41305590
N-[2-(cyclopropanecarbonylamino)ethyl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108540249
N-[2-(2-methoxyphenyl)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 26777955
N-[2-(dimethylamino)-2-oxoethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 26442861
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]cyclohexanecarboxamide
CID 108538961
N-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 120575581
N-(4-acetamidophenyl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 27648770
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 17171794
5-(4-hydroxypiperidine-1-carbonyl)-2-(2-phenylethyl)isoindole-1,3-dione
CID 78802542
2-[2-[4-(1-cyclohexylethenyl)phenyl]ethyl]isoindole-1,3-dione
CID 19817535
2-benzyl-N-(cyclopropylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 33451204

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide?
The IUPAC name of N-[2-(cyclohexanecarbonylamino)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide (CID 55805700) is N-[2-(cyclohexanecarbonylamino)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-[2-(cyclohexanecarbonylamino)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide?
The canonical SMILES for N-[2-(cyclohexanecarbonylamino)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide is O=C(NCCNC(=O)C1CCCCC1)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O.
What is the InChIKey of N-[2-(cyclohexanecarbonylamino)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide?
The InChIKey is DMDLCMUEMGACQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c30-23(19-9-5-2-6-10-19)27-14-15-28-24(31)20-11-12-21-22(17-20)26(33)29(25(21)32)16-13-18-7-3-1-4-8-18/h1,3-4,7-8,11-12,17,19H,2,5-6,9-10,13-16H2,(H,27,30)(H,28,31).
What are the key properties of N-[2-(cyclohexanecarbonylamino)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide?
N-[2-(cyclohexanecarbonylamino)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexanecarbonylamino)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide is sourced from PubChem (CID 55805700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).