[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate

C25H34N2O4 — CID 7970991

IUPAC[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
SMILESC[C@H](OC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H34N2O4/c1-17(24(29)26-21-2-4-22(5-3-21)27-6-8-30-9-7-27)31-23(28)16-25-13-18-10-19(14-25)12-20(11-18)15-25/h2-5,17-20H,6-16H2,1H3,(H,26,29)/t17-,18?,19?,20?,25?/m0/s1
InChIKeyZZKSLRJQHOAWMN-SELVFMLMSA-N
MW426.56 g/mol
LogP4.00
Rot. Bonds6

About [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate

[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate (PubChem CID 7970991) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
PubChem CID7970991
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
SMILESC[C@H](OC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H34N2O4/c1-17(24(29)26-21-2-4-22(5-3-21)27-6-8-30-9-7-27)31-23(28)16-25-13-18-10-19(14-25)12-20(11-18)15-25/h2-5,17-20H,6-16H2,1H3,(H,26,29)/t17-,18?,19?,20?,25?/m0/s1
InChIKeyZZKSLRJQHOAWMN-SELVFMLMSA-N
XLogP4.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695547
(1-anilino-1-oxopropan-2-yl) 2-(1-adamantyl)acetate
CID 18277005
2-(1-adamantyl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 3158011
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695427
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695424
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7754339
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7261537
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 8913367
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 42974506
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7753036
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 55318916
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,4,6-trimethylbenzoate
CID 29324450

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate?
The IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate (CID 7970991) is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate.
What is the SMILES notation for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate?
The canonical SMILES for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate is C[C@H](OC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate?
The InChIKey is ZZKSLRJQHOAWMN-SELVFMLMSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-17(24(29)26-21-2-4-22(5-3-21)27-6-8-30-9-7-27)31-23(28)16-25-13-18-10-19(14-25)12-20(11-18)15-25/h2-5,17-20H,6-16H2,1H3,(H,26,29)/t17-,18?,19?,20?,25?/m0/s1.
What are the key properties of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate?
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate has a molecular weight of 426.56 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate is sourced from PubChem (CID 7970991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).