3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(2-morpholin-4-ylethyl)benzamide

C33H40N2O4 — CID 162182204

IUPAC3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Cc1cccc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C33H40N2O4/c36-30(20-24-2-1-3-28(19-24)32(37)34-9-10-35-11-14-38-15-12-35)8-13-39-31-6-4-29(5-7-31)33-21-25-16-26(22-33)18-27(17-25)23-33/h1-8,13,19,25-27H,9-12,14-18,20-23H2,(H,34,37)/b13-8+
InChIKeyZPEIKWJUWJHCAV-MDWZMJQESA-N
MW528.69 g/mol
LogP4.92
Rot. Bonds10

About 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(2-morpholin-4-ylethyl)benzamide

3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 162182204) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID162182204
Molecular FormulaC33H40N2O4
Molecular Weight528.69 g/mol
Exact Mass528.30
IUPAC Name3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Cc1cccc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C33H40N2O4/c36-30(20-24-2-1-3-28(19-24)32(37)34-9-10-35-11-14-38-15-12-35)8-13-39-31-6-4-29(5-7-31)33-21-25-16-26(22-33)18-27(17-25)23-33/h1-8,13,19,25-27H,9-12,14-18,20-23H2,(H,34,37)/b13-8+
InChIKeyZPEIKWJUWJHCAV-MDWZMJQESA-N
XLogP4.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(furan-2-ylmethyl)benzamide
CID 157278603
N-[4-(1-adamantyl)phenyl]-3-(morpholin-4-ylmethyl)benzamide
CID 38016726
3-(methoxymethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 51218992
1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 8659923
3-chloro-N-(2-morpholin-4-ylethyl)benzamide
CID 669179
3-bromo-N-(2-morpholin-4-ylethyl)benzamide
CID 669309
3-hydroxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43236314
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(morpholin-4-ylmethyl)benzamide
CID 99957182
N-(2-morpholin-4-ylethyl)-3-(4-nitrophenoxy)benzamide
CID 66745649
3-(2-methylpropanoylamino)-N-(2-morpholin-4-ylethyl)benzamide
CID 4051447
4-N-[(3-methoxyphenyl)methyl]-6-N-[[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58784359
4-(1-adamantyl)-N-[(2R)-3-methyl-1-(3-morpholin-4-ylpropylamino)-1-oxobutan-2-yl]benzamide
CID 92654587

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 162182204) is 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(2-morpholin-4-ylethyl)benzamide is O=C(/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Cc1cccc(C(=O)NCCN2CCOCC2)c1.
What is the InChIKey of 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is ZPEIKWJUWJHCAV-MDWZMJQESA-N. The full InChI is InChI=1S/C33H40N2O4/c36-30(20-24-2-1-3-28(19-24)32(37)34-9-10-35-11-14-38-15-12-35)8-13-39-31-6-4-29(5-7-31)33-21-25-16-26(22-33)18-27(17-25)23-33/h1-8,13,19,25-27H,9-12,14-18,20-23H2,(H,34,37)/b13-8+.
What are the key properties of 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(2-morpholin-4-ylethyl)benzamide?
3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 528.69 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-[4-(1-adamantyl)phenoxy]-2-oxobut-3-enyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 162182204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).