[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate

C22H27ClN2O4 — CID 3974460

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)cc1
InChIInChI=1S/C22H27ClN2O4/c1-13(19(27)25-18-5-3-17(4-6-18)24-14(2)26)29-20(28)21-8-15-7-16(9-21)11-22(23,10-15)12-21/h3-6,13,15-16H,7-12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyBPGLIFATZFHPCG-UHFFFAOYSA-N
MW418.92 g/mol
LogP4.09
Rot. Bonds5

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate (PubChem CID 3974460) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
PubChem CID3974460
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)cc1
InChIInChI=1S/C22H27ClN2O4/c1-13(19(27)25-18-5-3-17(4-6-18)24-14(2)26)29-20(28)21-8-15-7-16(9-21)11-22(23,10-15)12-21/h3-6,13,15-16H,7-12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyBPGLIFATZFHPCG-UHFFFAOYSA-N
XLogP4.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.09
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-Anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
CID 4620225
[2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 4993448
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-(4-Acetamidoanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2365224
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromo-1-adamantyl)acetate
CID 3554739
[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
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-cyclopentylacetate
CID 16523079
[1-(4-Morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 2999833
[2-(4-Morpholin-4-ylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 3508300

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate (CID 3974460) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C23CC4CC(CC(Cl)(C4)C2)C3)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate?
The InChIKey is BPGLIFATZFHPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-13(19(27)25-18-5-3-17(4-6-18)24-14(2)26)29-20(28)21-8-15-7-16(9-21)11-22(23,10-15)12-21/h3-6,13,15-16H,7-12H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate has a molecular weight of 418.92 g/mol, XLogP of 4.09, 5 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] 3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 3974460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).