4-[2-(1-adamantyl)acetyl]-N-[(2R)-3-methylbutan-2-yl]benzamide

C48H66N2O4 — CID 139145741

IUPAC4-[2-(1-adamantyl)acetyl]-N-[(2R)-3-methylbutan-2-yl]benzamide
SMILESCC(C)[C@@H](C)NC(=O)c1ccc(C(=O)CC23CC4CC(CC(C4)C2)C3)cc1.CC(C)[C@@H](C)NC(=O)c1ccc(C(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/2C24H33NO2/c2*1-15(2)16(3)25-23(27)21-6-4-20(5-7-21)22(26)14-24-11-17-8-18(12-24)10-19(9-17)13-24/h2*4-7,15-19H,8-14H2,1-3H3,(H,25,27)/t2*16-,17?,18?,19?,24?/m11/s1
InChIKeyHQODBPKFIPBLTG-SAOLALDJSA-N
MW735.07 g/mol
LogP10.50
Rot. Bonds12

About 4-[2-(1-adamantyl)acetyl]-N-[(2R)-3-methylbutan-2-yl]benzamide

4-[2-(1-adamantyl)acetyl]-N-[(2R)-3-methylbutan-2-yl]benzamide (PubChem CID 139145741) has the molecular formula C48H66N2O4 and a molecular weight of 735.07 g/mol. Its IUPAC name is 4-[2-(1-adamantyl)acetyl]-N-[(2R)-3-methylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[2-(1-adamantyl)acetyl]-N-[(2R)-3-methylbutan-2-yl]benzamide
PubChem CID139145741
Molecular FormulaC48H66N2O4
Molecular Weight735.07 g/mol
Exact Mass734.50
IUPAC Name4-[2-(1-adamantyl)acetyl]-N-[(2R)-3-methylbutan-2-yl]benzamide
SMILESCC(C)[C@@H](C)NC(=O)c1ccc(C(=O)CC23CC4CC(CC(C4)C2)C3)cc1.CC(C)[C@@H](C)NC(=O)c1ccc(C(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/2C24H33NO2/c2*1-15(2)16(3)25-23(27)21-6-4-20(5-7-21)22(26)14-24-11-17-8-18(12-24)10-19(9-17)13-24/h2*4-7,15-19H,8-14H2,1-3H3,(H,25,27)/t2*16-,17?,18?,19?,24?/m11/s1
InChIKeyHQODBPKFIPBLTG-SAOLALDJSA-N
XLogP10.50
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.07
LogP ≤ 510.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-adamantyl)-1-(4-iodophenyl)ethanone
CID 79988152
2-(1-adamantyl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 79987615
2-(1-adamantyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 103805242
N'-[2-(1-adamantyl)acetyl]-4-(4-methylphenyl)-4-oxobutanehydrazide
CID 26854795
4-acetyl-N-(3-methylbutan-2-yl)benzamide
CID 18712014
4-hydroxy-N-(3-methylbutan-2-yl)benzamide
CID 43084897
4-chloro-N-(3-methylbutan-2-yl)benzamide
CID 4263927
4-bromo-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 40522020
N-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108539714
N'-[2-(1-adamantyl)acetyl]-4-tert-butylbenzohydrazide
CID 7917870
N-[(2S)-3-methylbutan-2-yl]-4-[2-(2,4,6-trimethylphenyl)acetyl]benzamide
CID 101424780
4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid
CID 102121116

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-adamantyl)acetyl]-N-[(2R)-3-methylbutan-2-yl]benzamide?
The IUPAC name of 4-[2-(1-adamantyl)acetyl]-N-[(2R)-3-methylbutan-2-yl]benzamide (CID 139145741) is 4-[2-(1-adamantyl)acetyl]-N-[(2R)-3-methylbutan-2-yl]benzamide.
What is the SMILES notation for 4-[2-(1-adamantyl)acetyl]-N-[(2R)-3-methylbutan-2-yl]benzamide?
The canonical SMILES for 4-[2-(1-adamantyl)acetyl]-N-[(2R)-3-methylbutan-2-yl]benzamide is CC(C)[C@@H](C)NC(=O)c1ccc(C(=O)CC23CC4CC(CC(C4)C2)C3)cc1.CC(C)[C@@H](C)NC(=O)c1ccc(C(=O)CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-[2-(1-adamantyl)acetyl]-N-[(2R)-3-methylbutan-2-yl]benzamide?
The InChIKey is HQODBPKFIPBLTG-SAOLALDJSA-N. The full InChI is InChI=1S/2C24H33NO2/c2*1-15(2)16(3)25-23(27)21-6-4-20(5-7-21)22(26)14-24-11-17-8-18(12-24)10-19(9-17)13-24/h2*4-7,15-19H,8-14H2,1-3H3,(H,25,27)/t2*16-,17?,18?,19?,24?/m11/s1.
What are the key properties of 4-[2-(1-adamantyl)acetyl]-N-[(2R)-3-methylbutan-2-yl]benzamide?
4-[2-(1-adamantyl)acetyl]-N-[(2R)-3-methylbutan-2-yl]benzamide has a molecular weight of 735.07 g/mol, XLogP of 10.50, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-adamantyl)acetyl]-N-[(2R)-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 139145741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).