2-cyclohexyl-N-[4-(diethylamino)-2-methylphenyl]-3-oxo-1H-isoindole-4-carboxamide

C26H33N3O2 — CID 24792878

IUPAC2-cyclohexyl-N-[4-(diethylamino)-2-methylphenyl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c(C)c1
InChIInChI=1S/C26H33N3O2/c1-4-28(5-2)21-14-15-23(18(3)16-21)27-25(30)22-13-9-10-19-17-29(26(31)24(19)22)20-11-7-6-8-12-20/h9-10,13-16,20H,4-8,11-12,17H2,1-3H3,(H,27,30)
InChIKeyWLAWLUBATIYYLE-UHFFFAOYSA-N
MW419.57 g/mol
LogP5.38
Rot. Bonds6

About 2-cyclohexyl-N-[4-(diethylamino)-2-methylphenyl]-3-oxo-1H-isoindole-4-carboxamide

2-cyclohexyl-N-[4-(diethylamino)-2-methylphenyl]-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 24792878) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-cyclohexyl-N-[4-(diethylamino)-2-methylphenyl]-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[4-(diethylamino)-2-methylphenyl]-3-oxo-1H-isoindole-4-carboxamide
PubChem CID24792878
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name2-cyclohexyl-N-[4-(diethylamino)-2-methylphenyl]-3-oxo-1H-isoindole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c(C)c1
InChIInChI=1S/C26H33N3O2/c1-4-28(5-2)21-14-15-23(18(3)16-21)27-25(30)22-13-9-10-19-17-29(26(31)24(19)22)20-11-7-6-8-12-20/h9-10,13-16,20H,4-8,11-12,17H2,1-3H3,(H,27,30)
InChIKeyWLAWLUBATIYYLE-UHFFFAOYSA-N
XLogP5.38
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[4-(diethylamino)-2-methylphenyl]-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of 2-cyclohexyl-N-[4-(diethylamino)-2-methylphenyl]-3-oxo-1H-isoindole-4-carboxamide (CID 24792878) is 2-cyclohexyl-N-[4-(diethylamino)-2-methylphenyl]-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for 2-cyclohexyl-N-[4-(diethylamino)-2-methylphenyl]-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for 2-cyclohexyl-N-[4-(diethylamino)-2-methylphenyl]-3-oxo-1H-isoindole-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c(C)c1.
What is the InChIKey of 2-cyclohexyl-N-[4-(diethylamino)-2-methylphenyl]-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is WLAWLUBATIYYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-4-28(5-2)21-14-15-23(18(3)16-21)27-25(30)22-13-9-10-19-17-29(26(31)24(19)22)20-11-7-6-8-12-20/h9-10,13-16,20H,4-8,11-12,17H2,1-3H3,(H,27,30).
What are the key properties of 2-cyclohexyl-N-[4-(diethylamino)-2-methylphenyl]-3-oxo-1H-isoindole-4-carboxamide?
2-cyclohexyl-N-[4-(diethylamino)-2-methylphenyl]-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[4-(diethylamino)-2-methylphenyl]-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 24792878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).