2-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-N-methylacetamide

C23H31N3O3 — CID 38404079

IUPAC2-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(NC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H31N3O3/c1-24-20(27)9-15-2-4-19(5-3-15)26-22(29)14-25-21(28)13-23-10-16-6-17(11-23)8-18(7-16)12-23/h2-5,16-18H,6-14H2,1H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyGQPUBAUICREXPS-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.64
Rot. Bonds7

About 2-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-N-methylacetamide

2-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-N-methylacetamide (PubChem CID 38404079) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-N-methylacetamide
PubChem CID38404079
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name2-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(NC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H31N3O3/c1-24-20(27)9-15-2-4-19(5-3-15)26-22(29)14-25-21(28)13-23-10-16-6-17(11-23)8-18(7-16)12-23/h2-5,16-18H,6-14H2,1H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyGQPUBAUICREXPS-UHFFFAOYSA-N
XLogP2.64
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-2-methylpropanamide
CID 42123413
[2-(4-ethylanilino)-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7251677
2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide
CID 35808688
2-(1-adamantyl)-N-[2-(3-bromoanilino)-2-oxoethyl]acetamide
CID 9341253
2-(1-adamantyl)-N-[2-[4-(furan-2-ylmethylcarbamoylamino)anilino]-2-oxoethyl]acetamide
CID 29367404
2-(1-adamantyl)-N-(4-aminophenyl)acetamide
CID 79987888
N-[[4-[[2-(1-adamantyl)acetyl]amino]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 108933649
2-(1-adamantyl)-N-[2-oxo-2-[4-(pyridin-3-ylmethylsulfanyl)anilino]ethyl]acetamide
CID 34425861
2-(1-adamantyl)-N-[4-[2-(dimethylcarbamoylamino)ethyl]phenyl]acetamide
CID 166321688
2-(1-adamantyl)-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 51163037
(2R)-2-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]propanoic acid
CID 119369903
2-(1-adamantyl)-N-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]acetamide
CID 27646790

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-N-methylacetamide?
The IUPAC name of 2-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-N-methylacetamide (CID 38404079) is 2-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-N-methylacetamide is CNC(=O)Cc1ccc(NC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-N-methylacetamide?
The InChIKey is GQPUBAUICREXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-24-20(27)9-15-2-4-19(5-3-15)26-22(29)14-25-21(28)13-23-10-16-6-17(11-23)8-18(7-16)12-23/h2-5,16-18H,6-14H2,1H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of 2-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-N-methylacetamide?
2-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-N-methylacetamide has a molecular weight of 397.52 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[2-(1-adamantyl)acetyl]amino]acetyl]amino]phenyl]-N-methylacetamide is sourced from PubChem (CID 38404079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).