[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate

C23H29BrN2O4 — CID 3554739

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C23H29BrN2O4/c1-14(21(29)26-19-5-3-18(4-6-19)25-15(2)27)30-20(28)12-22-8-16-7-17(9-22)11-23(24,10-16)13-22/h3-6,14,16-17H,7-13H2,1-2H3,(H,25,27)(H,26,29)
InChIKeyPRPDZNDCOIZYDH-UHFFFAOYSA-N
MW477.40 g/mol
LogP4.64
Rot. Bonds6

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate (PubChem CID 3554739) has the molecular formula C23H29BrN2O4 and a molecular weight of 477.40 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate
PubChem CID3554739
Molecular FormulaC23H29BrN2O4
Molecular Weight477.40 g/mol
Exact Mass476.13
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C23H29BrN2O4/c1-14(21(29)26-19-5-3-18(4-6-19)25-15(2)27)30-20(28)12-22-8-16-7-17(9-22)11-23(24,10-16)13-22/h3-6,14,16-17H,7-13H2,1-2H3,(H,25,27)(H,26,29)
InChIKeyPRPDZNDCOIZYDH-UHFFFAOYSA-N
XLogP4.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(4-Carbamoylanilino)-2-oxoethyl] 2-(3-bromo-1-adamantyl)acetate
CID 4211830
(2-Anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
CID 4620225
2-(2-Fluoroanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5008790
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 16340003
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate
CID 24686146
(2-anilino-2-oxoethyl) (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-diacetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 145966520
[2-(4-Acetamidoanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2365224
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 3974460
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4165511
[2-(4-Acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 5126643
1-(4-Acetamidoanilino)-1-oxopropan-2-yl 4-butylcyclohexane-1-carboxylate
CID 16543422
[2-(2-Bromo-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4622093

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate (CID 3554739) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate?
The InChIKey is PRPDZNDCOIZYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O4/c1-14(21(29)26-19-5-3-18(4-6-19)25-15(2)27)30-20(28)12-22-8-16-7-17(9-22)11-23(24,10-16)13-22/h3-6,14,16-17H,7-13H2,1-2H3,(H,25,27)(H,26,29).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate has a molecular weight of 477.40 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate is sourced from PubChem (CID 3554739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).