[2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate

C21H24ClNO3 — CID 4801681

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24ClNO3/c22-18-4-1-14(2-5-18)3-6-20(25)26-13-19(24)23-21-10-15-7-16(11-21)9-17(8-15)12-21/h1-6,15-17H,7-13H2,(H,23,24)
InChIKeyUPKWSYGCBFRPPO-UHFFFAOYSA-N
MW373.88 g/mol
LogP3.98
Rot. Bonds5

About [2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate

[2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate (PubChem CID 4801681) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
PubChem CID4801681
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24ClNO3/c22-18-4-1-14(2-5-18)3-6-20(25)26-13-19(24)23-21-10-15-7-16(11-21)9-17(8-15)12-21/h1-6,15-17H,7-13H2,(H,23,24)
InChIKeyUPKWSYGCBFRPPO-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883105
[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516265
[2-(1-adamantylamino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673137
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018660
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 6110421
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867915
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767174
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516314
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516436
[2-(1-adamantylamino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 5032959
[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873981

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate (CID 4801681) is [2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate is O=C(COC(=O)C=Cc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is UPKWSYGCBFRPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c22-18-4-1-14(2-5-18)3-6-20(25)26-13-19(24)23-21-10-15-7-16(11-21)9-17(8-15)12-21/h1-6,15-17H,7-13H2,(H,23,24).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate?
[2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 373.88 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 4801681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).