[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate

C26H35N3O5 — CID 2999833

IUPAC[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
SMILESCC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C26H35N3O5/c1-17(24(31)28-21-2-4-22(5-3-21)29-6-8-33-9-7-29)34-23(30)16-27-25(32)26-13-18-10-19(14-26)12-20(11-18)15-26/h2-5,17-20H,6-16H2,1H3,(H,27,32)(H,28,31)
InChIKeyUUJFJAGJMQQHJA-UHFFFAOYSA-N
MW469.58 g/mol
LogP2.73
Rot. Bonds7

About [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate

[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 2999833) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID2999833
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Name[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
SMILESCC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C26H35N3O5/c1-17(24(31)28-21-2-4-22(5-3-21)29-6-8-33-9-7-29)34-23(30)16-27-25(32)26-13-18-10-19(14-26)12-20(11-18)15-26/h2-5,17-20H,6-16H2,1H3,(H,27,32)(H,28,31)
InChIKeyUUJFJAGJMQQHJA-UHFFFAOYSA-N
XLogP2.73
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-Oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 4029771
(2-Anilino-2-oxoethyl) 2-(cyclohexanecarbonylamino)acetate
CID 2547365
[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
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 3508300
(2-Anilino-2-oxoethyl) 2-(adamantane-1-carbonylamino)acetate
CID 5152125
[2-(N-ethylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 16299571
[2-(N-methylanilino)-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 16304168
[1-(3-Methylanilino)-1-oxopropan-2-yl] 2-(cyclohexanecarbonylamino)acetate
CID 16314818
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]adamantane-1-carboxamide
CID 24980225
[2-(N-methylanilino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 4998204
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 5140869

Frequently Asked Questions

What is the IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate (CID 2999833) is [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate is CC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is UUJFJAGJMQQHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-17(24(31)28-21-2-4-22(5-3-21)29-6-8-33-9-7-29)34-23(30)16-27-25(32)26-13-18-10-19(14-26)12-20(11-18)15-26/h2-5,17-20H,6-16H2,1H3,(H,27,32)(H,28,31).
What are the key properties of [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 469.58 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 2999833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).