N,N-diethyl-2-[5-hydroxy-3,3-bis(phenylmethoxymethyl)cyclohexylidene]acetamide

C28H37NO4 — CID 123566695

IUPACN,N-diethyl-2-[5-hydroxy-3,3-bis(phenylmethoxymethyl)cyclohexylidene]acetamide
SMILESCCN(CC)C(=O)C=C1CC(O)CC(COCc2ccccc2)(COCc2ccccc2)C1
InChIInChI=1S/C28H37NO4/c1-3-29(4-2)27(31)16-25-15-26(30)18-28(17-25,21-32-19-23-11-7-5-8-12-23)22-33-20-24-13-9-6-10-14-24/h5-14,16,26,30H,3-4,15,17-22H2,1-2H3
InChIKeyHKJKECOFKUALAY-UHFFFAOYSA-N
MW451.61 g/mol
LogP4.75
Rot. Bonds11

About N,N-diethyl-2-[5-hydroxy-3,3-bis(phenylmethoxymethyl)cyclohexylidene]acetamide

N,N-diethyl-2-[5-hydroxy-3,3-bis(phenylmethoxymethyl)cyclohexylidene]acetamide (PubChem CID 123566695) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is N,N-diethyl-2-[5-hydroxy-3,3-bis(phenylmethoxymethyl)cyclohexylidene]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[5-hydroxy-3,3-bis(phenylmethoxymethyl)cyclohexylidene]acetamide
PubChem CID123566695
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC NameN,N-diethyl-2-[5-hydroxy-3,3-bis(phenylmethoxymethyl)cyclohexylidene]acetamide
SMILESCCN(CC)C(=O)C=C1CC(O)CC(COCc2ccccc2)(COCc2ccccc2)C1
InChIInChI=1S/C28H37NO4/c1-3-29(4-2)27(31)16-25-15-26(30)18-28(17-25,21-32-19-23-11-7-5-8-12-23)22-33-20-24-13-9-6-10-14-24/h5-14,16,26,30H,3-4,15,17-22H2,1-2H3
InChIKeyHKJKECOFKUALAY-UHFFFAOYSA-N
XLogP4.75
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,5R)-5-hydroxy-N-methoxy-N-methyl-7-trityloxyhept-2-enamide
CID 11015750
N,N-diethyl-3-(4-phenylmethoxybut-1-enyl)non-2-enamide;bis(propan-2-ol);titanium(2+)
CID 134871003
(2Z)-2-deuterio-2-[5-hydroxy-3,3-bis(phenylmethoxymethyl)cyclohexylidene]acetamide
CID 101560375
(2Z)-2-[3,3-bis(phenylmethoxymethyl)cyclopentylidene]-N,N-diethylacetamide
CID 101867396
(2Z)-N,N-diethyl-2-[5-hydroxy-3,3-bis(phenylmethoxy)cyclohexylidene]acetamide
CID 177537555

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[5-hydroxy-3,3-bis(phenylmethoxymethyl)cyclohexylidene]acetamide?
The IUPAC name of N,N-diethyl-2-[5-hydroxy-3,3-bis(phenylmethoxymethyl)cyclohexylidene]acetamide (CID 123566695) is N,N-diethyl-2-[5-hydroxy-3,3-bis(phenylmethoxymethyl)cyclohexylidene]acetamide.
What is the SMILES notation for N,N-diethyl-2-[5-hydroxy-3,3-bis(phenylmethoxymethyl)cyclohexylidene]acetamide?
The canonical SMILES for N,N-diethyl-2-[5-hydroxy-3,3-bis(phenylmethoxymethyl)cyclohexylidene]acetamide is CCN(CC)C(=O)C=C1CC(O)CC(COCc2ccccc2)(COCc2ccccc2)C1.
What is the InChIKey of N,N-diethyl-2-[5-hydroxy-3,3-bis(phenylmethoxymethyl)cyclohexylidene]acetamide?
The InChIKey is HKJKECOFKUALAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4/c1-3-29(4-2)27(31)16-25-15-26(30)18-28(17-25,21-32-19-23-11-7-5-8-12-23)22-33-20-24-13-9-6-10-14-24/h5-14,16,26,30H,3-4,15,17-22H2,1-2H3.
What are the key properties of N,N-diethyl-2-[5-hydroxy-3,3-bis(phenylmethoxymethyl)cyclohexylidene]acetamide?
N,N-diethyl-2-[5-hydroxy-3,3-bis(phenylmethoxymethyl)cyclohexylidene]acetamide has a molecular weight of 451.61 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[5-hydroxy-3,3-bis(phenylmethoxymethyl)cyclohexylidene]acetamide is sourced from PubChem (CID 123566695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).