[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C22H25Cl2NO3 — CID 7873981

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25Cl2NO3/c23-18-3-1-17(19(24)8-18)2-4-21(27)28-12-20(26)25-13-22-9-14-5-15(10-22)7-16(6-14)11-22/h1-4,8,14-16H,5-7,9-13H2,(H,25,26)/b4-2+
InChIKeyQIDQFEGAUCSDSQ-DUXPYHPUSA-N
MW422.35 g/mol
LogP4.88
Rot. Bonds6

About [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 7873981) has the molecular formula C22H25Cl2NO3 and a molecular weight of 422.35 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID7873981
Molecular FormulaC22H25Cl2NO3
Molecular Weight422.35 g/mol
Exact Mass421.12
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H25Cl2NO3/c23-18-3-1-17(19(24)8-18)2-4-21(27)28-12-20(26)25-13-22-9-14-5-15(10-22)7-16(6-14)11-22/h1-4,8,14-16H,5-7,9-13H2,(H,25,26)/b4-2+
InChIKeyQIDQFEGAUCSDSQ-DUXPYHPUSA-N
XLogP4.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 54.88
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-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2515883
[2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3493872
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873938
(2-benzamido-2-oxoethyl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867816
[2-(4-acetamidoanilino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867860
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3878959
[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790926
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2515900
[2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 26749574
[2-(1-adamantylamino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4801681
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate
CID 23936826
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 16595484

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 7873981) is [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(Cl)cc1Cl)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is QIDQFEGAUCSDSQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C22H25Cl2NO3/c23-18-3-1-17(19(24)8-18)2-4-21(27)28-12-20(26)25-13-22-9-14-5-15(10-22)7-16(6-14)11-22/h1-4,8,14-16H,5-7,9-13H2,(H,25,26)/b4-2+.
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 422.35 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 7873981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).