N-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide

C26H32N2O3 — CID 3585142

IUPACN-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCCCCCC2)cc1
InChIInChI=1S/C26H32N2O3/c1-2-31-21-16-14-19(15-17-21)18-28-24(22-12-8-9-13-23(22)26(28)30)25(29)27-20-10-6-4-3-5-7-11-20/h8-9,12-17,20,24H,2-7,10-11,18H2,1H3,(H,27,29)
InChIKeyMXFAPMJMLSZMGA-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.01
Rot. Bonds6

About N-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide

N-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 3585142) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is N-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID3585142
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC NameN-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCCOc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCCCCCC2)cc1
InChIInChI=1S/C26H32N2O3/c1-2-31-21-16-14-19(15-17-21)18-28-24(22-12-8-9-13-23(22)26(28)30)25(29)27-20-10-6-4-3-5-7-11-20/h8-9,12-17,20,24H,2-7,10-11,18H2,1H3,(H,27,29)
InChIKeyMXFAPMJMLSZMGA-UHFFFAOYSA-N
XLogP5.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 3585145
(1R)-2-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-3-oxo-1H-isoindole-1-carboxamide
CID 92730762
N-cyclohexyl-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carboxamide
CID 68771680
N-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide
CID 4247773
N-cyclohexyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide
CID 11840716
N-cycloheptyl-2-[2-(N-ethylanilino)ethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 4550253
2-cyclooctyl-N-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 4252906
N-cyclohexyl-2-cyclopentyl-3-oxo-1H-isoindole-1-carboxamide
CID 3293225
N-cyclohexyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepine-3-carboxamide
CID 25257529
N-cycloheptyl-3-oxo-2-propan-2-yl-1H-isoindole-1-carboxamide
CID 3238693
N-cycloheptyl-3-oxo-2-(3-pyrrolidin-1-ium-1-ylpropyl)-1H-isoindole-1-carboxamide
CID 4063441
4-benzyl-N-cyclohexyl-5-oxo-2-phenyl-3H-1,4-benzodiazepine-3-carboxamide
CID 25257301

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide (CID 3585142) is N-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide is CCOc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCCCCCC2)cc1.
What is the InChIKey of N-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is MXFAPMJMLSZMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-2-31-21-16-14-19(15-17-21)18-28-24(22-12-8-9-13-23(22)26(28)30)25(29)27-20-10-6-4-3-5-7-11-20/h8-9,12-17,20,24H,2-7,10-11,18H2,1H3,(H,27,29).
What are the key properties of N-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
N-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 420.55 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 3585142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).