[1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate

C22H27NO4 — CID 55372419

IUPAC[1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C22H27NO4/c1-12(24)16-3-5-19(6-4-16)23-21(25)13(2)27-22(26)20-17-8-14-7-15(10-17)11-18(20)9-14/h3-6,13-15,17-18,20H,7-11H2,1-2H3,(H,23,25)
InChIKeyPOTFUEBBQOXOFS-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.83
Rot. Bonds5

About [1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate

[1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate (PubChem CID 55372419) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate
PubChem CID55372419
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate
SMILESCC(=O)c1ccc(NC(=O)C(C)OC(=O)C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C22H27NO4/c1-12(24)16-3-5-19(6-4-16)23-21(25)13(2)27-22(26)20-17-8-14-7-15(10-17)11-18(20)9-14/h3-6,13-15,17-18,20H,7-11H2,1-2H3,(H,23,25)
InChIKeyPOTFUEBBQOXOFS-UHFFFAOYSA-N
XLogP3.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-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

[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate
CID 55372437
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514363
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate
CID 8519609
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406871
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8015315
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 2505187
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 41123965
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 41123964
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate
CID 8519422
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate
CID 8519254
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 2380101
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563278

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate?
The IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate (CID 55372419) is [1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate.
What is the SMILES notation for [1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate?
The canonical SMILES for [1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate is CC(=O)c1ccc(NC(=O)C(C)OC(=O)C2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of [1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate?
The InChIKey is POTFUEBBQOXOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-12(24)16-3-5-19(6-4-16)23-21(25)13(2)27-22(26)20-17-8-14-7-15(10-17)11-18(20)9-14/h3-6,13-15,17-18,20H,7-11H2,1-2H3,(H,23,25).
What are the key properties of [1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate?
[1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate is sourced from PubChem (CID 55372419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).