N-benzyl-2,4-bis(3-hydroxy-1-adamantyl)-3-oxobutanamide

C31H41NO4 — CID 162639590

IUPACN-benzyl-2,4-bis(3-hydroxy-1-adamantyl)-3-oxobutanamide
SMILESO=C(CC12CC3CC(CC(O)(C3)C1)C2)C(C(=O)NCc1ccccc1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C31H41NO4/c33-25(16-28-8-21-6-22(9-28)13-30(35,12-21)18-28)26(27(34)32-17-20-4-2-1-3-5-20)29-10-23-7-24(11-29)15-31(36,14-23)19-29/h1-5,21-24,26,35-36H,6-19H2,(H,32,34)
InChIKeyQYRTVIABHXIMLN-UHFFFAOYSA-N
MW491.67 g/mol
LogP4.54
Rot. Bonds7

About N-benzyl-2,4-bis(3-hydroxy-1-adamantyl)-3-oxobutanamide

N-benzyl-2,4-bis(3-hydroxy-1-adamantyl)-3-oxobutanamide (PubChem CID 162639590) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is N-benzyl-2,4-bis(3-hydroxy-1-adamantyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-benzyl-2,4-bis(3-hydroxy-1-adamantyl)-3-oxobutanamide
PubChem CID162639590
Molecular FormulaC31H41NO4
Molecular Weight491.67 g/mol
Exact Mass491.30
IUPAC NameN-benzyl-2,4-bis(3-hydroxy-1-adamantyl)-3-oxobutanamide
SMILESO=C(CC12CC3CC(CC(O)(C3)C1)C2)C(C(=O)NCc1ccccc1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C31H41NO4/c33-25(16-28-8-21-6-22(9-28)13-30(35,12-21)18-28)26(27(34)32-17-20-4-2-1-3-5-20)29-10-23-7-24(11-29)15-31(36,14-23)19-29/h1-5,21-24,26,35-36H,6-19H2,(H,32,34)
InChIKeyQYRTVIABHXIMLN-UHFFFAOYSA-N
XLogP4.54
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.67
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-1-adamantyl)-N-phenylacetamide
CID 18104229
2-(1-adamantyl)-N-benzylacetamide
CID 3560004
N-benzyl-2-(3-phenyl-1-adamantyl)acetamide
CID 2953915
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947500
2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 9270327
N-benzyl-2-(3-dichlorophosphoryl-1-adamantyl)acetamide
CID 4149625
1-(4-benzoylpiperazin-1-yl)-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone
CID 98128914
3-(1-phenylethyl)adamantan-1-ol
CID 178183380
N-[1-(1-adamantyl)-2-(benzylamino)-2-oxoethyl]-4-fluorobenzamide
CID 2882532
phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127158
2-(3-hydroxy-1-adamantyl)-N-[2-(1H-indol-3-yl)-2-phenylethyl]acetamide
CID 24599851
3-(1-adamantyl)-2-hydroxy-N-[(4-phenylmethoxyphenyl)methyl]propanamide
CID 59781189

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,4-bis(3-hydroxy-1-adamantyl)-3-oxobutanamide?
The IUPAC name of N-benzyl-2,4-bis(3-hydroxy-1-adamantyl)-3-oxobutanamide (CID 162639590) is N-benzyl-2,4-bis(3-hydroxy-1-adamantyl)-3-oxobutanamide.
What is the SMILES notation for N-benzyl-2,4-bis(3-hydroxy-1-adamantyl)-3-oxobutanamide?
The canonical SMILES for N-benzyl-2,4-bis(3-hydroxy-1-adamantyl)-3-oxobutanamide is O=C(CC12CC3CC(CC(O)(C3)C1)C2)C(C(=O)NCc1ccccc1)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of N-benzyl-2,4-bis(3-hydroxy-1-adamantyl)-3-oxobutanamide?
The InChIKey is QYRTVIABHXIMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO4/c33-25(16-28-8-21-6-22(9-28)13-30(35,12-21)18-28)26(27(34)32-17-20-4-2-1-3-5-20)29-10-23-7-24(11-29)15-31(36,14-23)19-29/h1-5,21-24,26,35-36H,6-19H2,(H,32,34).
What are the key properties of N-benzyl-2,4-bis(3-hydroxy-1-adamantyl)-3-oxobutanamide?
N-benzyl-2,4-bis(3-hydroxy-1-adamantyl)-3-oxobutanamide has a molecular weight of 491.67 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,4-bis(3-hydroxy-1-adamantyl)-3-oxobutanamide is sourced from PubChem (CID 162639590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).