N-(2,2-diethoxyethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclohexanecarboxamide

C23H36N2O4 — CID 90770283

IUPACN-(2,2-diethoxyethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclohexanecarboxamide
SMILESCCOC(CN(CC(=O)NCCc1ccccc1)C(=O)C1CCCCC1)OCC
InChIInChI=1S/C23H36N2O4/c1-3-28-22(29-4-2)18-25(23(27)20-13-9-6-10-14-20)17-21(26)24-16-15-19-11-7-5-8-12-19/h5,7-8,11-12,20,22H,3-4,6,9-10,13-18H2,1-2H3,(H,24,26)
InChIKeyQAUPSHBRPHFCJO-UHFFFAOYSA-N
MW404.55 g/mol
LogP3.15
Rot. Bonds12

About N-(2,2-diethoxyethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclohexanecarboxamide

N-(2,2-diethoxyethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclohexanecarboxamide (PubChem CID 90770283) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclohexanecarboxamide
PubChem CID90770283
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC NameN-(2,2-diethoxyethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclohexanecarboxamide
SMILESCCOC(CN(CC(=O)NCCc1ccccc1)C(=O)C1CCCCC1)OCC
InChIInChI=1S/C23H36N2O4/c1-3-28-22(29-4-2)18-25(23(27)20-13-9-6-10-14-20)17-21(26)24-16-15-19-11-7-5-8-12-19/h5,7-8,11-12,20,22H,3-4,6,9-10,13-18H2,1-2H3,(H,24,26)
InChIKeyQAUPSHBRPHFCJO-UHFFFAOYSA-N
XLogP3.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclohexanecarboxamide?
The IUPAC name of N-(2,2-diethoxyethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclohexanecarboxamide (CID 90770283) is N-(2,2-diethoxyethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclohexanecarboxamide is CCOC(CN(CC(=O)NCCc1ccccc1)C(=O)C1CCCCC1)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclohexanecarboxamide?
The InChIKey is QAUPSHBRPHFCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-3-28-22(29-4-2)18-25(23(27)20-13-9-6-10-14-20)17-21(26)24-16-15-19-11-7-5-8-12-19/h5,7-8,11-12,20,22H,3-4,6,9-10,13-18H2,1-2H3,(H,24,26).
What are the key properties of N-(2,2-diethoxyethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclohexanecarboxamide?
N-(2,2-diethoxyethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclohexanecarboxamide has a molecular weight of 404.55 g/mol, XLogP of 3.15, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 90770283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).