2-(1-adamantylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide

C26H26N2O3 — CID 9032292

IUPAC2-(1-adamantylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide
SMILESO=C(CNC12CC3CC(CC(C3)C1)C2)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H26N2O3/c29-22(14-27-26-11-15-8-16(12-26)10-17(9-15)13-26)28-21-7-3-6-20-23(21)25(31)19-5-2-1-4-18(19)24(20)30/h1-7,15-17,27H,8-14H2,(H,28,29)
InChIKeyLFMZWQOVVKROKS-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.96
Rot. Bonds4

About 2-(1-adamantylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide

2-(1-adamantylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide (PubChem CID 9032292) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-(1-adamantylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide.

Molecular Properties

Compound Name2-(1-adamantylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide
PubChem CID9032292
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name2-(1-adamantylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide
SMILESO=C(CNC12CC3CC(CC(C3)C1)C2)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H26N2O3/c29-22(14-27-26-11-15-8-16(12-26)10-17(9-15)13-26)28-21-7-3-6-20-23(21)25(31)19-5-2-1-4-18(19)24(20)30/h1-7,15-17,27H,8-14H2,(H,28,29)
InChIKeyLFMZWQOVVKROKS-UHFFFAOYSA-N
XLogP3.96
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-(9,10-dioxoanthracen-1-yl)adamantane-1-carboxamide
CID 4034251
2-(1-adamantylamino)-N-(2,3-dimethylphenyl)acetamide
CID 7536722
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684
2-(1-adamantylamino)-N-(2,6-dichlorophenyl)acetamide
CID 7536783
2-(1-adamantylamino)-N-(3-chlorophenyl)acetamide
CID 9032168
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 8930746
2-(1-adamantylamino)-N-(4-chlorophenyl)acetamide
CID 9032255
2-(1-adamantylamino)-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 7666448
2-(4-aminobutylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 90644039
N-(9,10-dioxoanthracen-1-yl)-2-[[(1R)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8918639
N-(9,10-dioxoanthracen-1-yl)-2-piperidin-1-ylacetamide
CID 3849711
N-(9,10-dioxoanthracen-1-yl)-2-(dipropylamino)acetamide
CID 34599401

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide?
The IUPAC name of 2-(1-adamantylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide (CID 9032292) is 2-(1-adamantylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide.
What is the SMILES notation for 2-(1-adamantylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide?
The canonical SMILES for 2-(1-adamantylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide is O=C(CNC12CC3CC(CC(C3)C1)C2)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(1-adamantylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide?
The InChIKey is LFMZWQOVVKROKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c29-22(14-27-26-11-15-8-16(12-26)10-17(9-15)13-26)28-21-7-3-6-20-23(21)25(31)19-5-2-1-4-18(19)24(20)30/h1-7,15-17,27H,8-14H2,(H,28,29).
What are the key properties of 2-(1-adamantylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide?
2-(1-adamantylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide has a molecular weight of 414.51 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylamino)-N-(9,10-dioxoanthracen-1-yl)acetamide is sourced from PubChem (CID 9032292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).