2-acetamido-N,2-bis(3,5-dimethyl-1-adamantyl)acetamide

C28H44N2O2 — CID 130442767

IUPAC2-acetamido-N,2-bis(3,5-dimethyl-1-adamantyl)acetamide
SMILESCC(=O)NC(C(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C28H44N2O2/c1-18(31)29-21(27-10-19-6-23(2,14-27)12-24(3,7-19)15-27)22(32)30-28-11-20-8-25(4,16-28)13-26(5,9-20)17-28/h19-21H,6-17H2,1-5H3,(H,29,31)(H,30,32)
InChIKeyAENDPGYBYCGLKG-UHFFFAOYSA-N
MW440.67 g/mol
LogP5.35
Rot. Bonds4

About 2-acetamido-N,2-bis(3,5-dimethyl-1-adamantyl)acetamide

2-acetamido-N,2-bis(3,5-dimethyl-1-adamantyl)acetamide (PubChem CID 130442767) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is 2-acetamido-N,2-bis(3,5-dimethyl-1-adamantyl)acetamide.

Molecular Properties

Compound Name2-acetamido-N,2-bis(3,5-dimethyl-1-adamantyl)acetamide
PubChem CID130442767
Molecular FormulaC28H44N2O2
Molecular Weight440.67 g/mol
Exact Mass440.34
IUPAC Name2-acetamido-N,2-bis(3,5-dimethyl-1-adamantyl)acetamide
SMILESCC(=O)NC(C(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C28H44N2O2/c1-18(31)29-21(27-10-19-6-23(2,14-27)12-24(3,7-19)15-27)22(32)30-28-11-20-8-25(4,16-28)13-26(5,9-20)17-28/h19-21H,6-17H2,1-5H3,(H,29,31)(H,30,32)
InChIKeyAENDPGYBYCGLKG-UHFFFAOYSA-N
XLogP5.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-(3,5-dimethyl-1-adamantyl)propanamide
CID 79999964
N-[(1S,3S)-3-acetamido-5-methyl-1-adamantyl]acetamide
CID 98105097
3-chloro-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide
CID 79997650
3-amino-N-(3,5-dimethyl-1-adamantyl)-2-methylpropanamide
CID 79998241
1-(3,5-dimethyl-1-adamantyl)-N,2-dimethylprop-2-en-1-amine
CID 79987172
3-amino-N-(3,5-dimethyl-1-adamantyl)-3-hydroxyimino-2-methylpropanamide
CID 79988898
N-(3,5-dimethyl-1-adamantyl)-2-iodoacetamide
CID 4606569
1-[(3,5-dimethyl-1-adamantyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 79987587
N-(3,5-dimethyl-1-adamantyl)adamantane-1-carboxamide
CID 171577279
2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 23596412
2-cyano-N-(3,5-dimethyl-1-adamantyl)acetamide
CID 79997839
4-chloro-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]butanamide
CID 71514006

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N,2-bis(3,5-dimethyl-1-adamantyl)acetamide?
The IUPAC name of 2-acetamido-N,2-bis(3,5-dimethyl-1-adamantyl)acetamide (CID 130442767) is 2-acetamido-N,2-bis(3,5-dimethyl-1-adamantyl)acetamide.
What is the SMILES notation for 2-acetamido-N,2-bis(3,5-dimethyl-1-adamantyl)acetamide?
The canonical SMILES for 2-acetamido-N,2-bis(3,5-dimethyl-1-adamantyl)acetamide is CC(=O)NC(C(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 2-acetamido-N,2-bis(3,5-dimethyl-1-adamantyl)acetamide?
The InChIKey is AENDPGYBYCGLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-18(31)29-21(27-10-19-6-23(2,14-27)12-24(3,7-19)15-27)22(32)30-28-11-20-8-25(4,16-28)13-26(5,9-20)17-28/h19-21H,6-17H2,1-5H3,(H,29,31)(H,30,32).
What are the key properties of 2-acetamido-N,2-bis(3,5-dimethyl-1-adamantyl)acetamide?
2-acetamido-N,2-bis(3,5-dimethyl-1-adamantyl)acetamide has a molecular weight of 440.67 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N,2-bis(3,5-dimethyl-1-adamantyl)acetamide is sourced from PubChem (CID 130442767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).