[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidoadamantane-1-carboxylate

C23H27N3O4 — CID 4855863

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OC(C)C(=O)Nc1ccccc1C#N)(C3)C2
InChIInChI=1S/C23H27N3O4/c1-14(20(28)25-19-6-4-3-5-18(19)12-24)30-21(29)22-8-16-7-17(9-22)11-23(10-16,13-22)26-15(2)27/h3-6,14,16-17H,7-11,13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyFFWLIVZDWDRFDF-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.90
Rot. Bonds5

About [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidoadamantane-1-carboxylate

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidoadamantane-1-carboxylate (PubChem CID 4855863) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidoadamantane-1-carboxylate
PubChem CID4855863
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)OC(C)C(=O)Nc1ccccc1C#N)(C3)C2
InChIInChI=1S/C23H27N3O4/c1-14(20(28)25-19-6-4-3-5-18(19)12-24)30-21(29)22-8-16-7-17(9-22)11-23(10-16,13-22)26-15(2)27/h3-6,14,16-17H,7-11,13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyFFWLIVZDWDRFDF-UHFFFAOYSA-N
XLogP2.90
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidoadamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-Fluoroanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5008790
[2-(2-Cyanoanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2337931
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate
CID 3554739
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 3974460
1-(3-Cyanoanilino)-1-oxopropan-2-yl cyclohexylacetate
CID 24979869
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 16287645
[2-(2,5-Difluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 3277490
(2-anilino-2-oxoethyl) (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 145981811
[2-(2-methylanilino)-2-oxoethyl] (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 145989556
[2-(3-methylanilino)-2-oxoethyl] (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 145993136
[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4162362
[2-(2-Cyanoanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2370456

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidoadamantane-1-carboxylate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidoadamantane-1-carboxylate (CID 4855863) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidoadamantane-1-carboxylate is CC(=O)NC12CC3CC(C1)CC(C(=O)OC(C)C(=O)Nc1ccccc1C#N)(C3)C2.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidoadamantane-1-carboxylate?
The InChIKey is FFWLIVZDWDRFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14(20(28)25-19-6-4-3-5-18(19)12-24)30-21(29)22-8-16-7-17(9-22)11-23(10-16,13-22)26-15(2)27/h3-6,14,16-17H,7-11,13H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidoadamantane-1-carboxylate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidoadamantane-1-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 4855863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).