[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate

C22H27NO3 — CID 7883105

IUPAC[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H27NO3/c1-15-3-2-4-16(7-15)5-6-21(25)26-14-20(24)23-22-11-17-8-18(12-22)10-19(9-17)13-22/h2-7,17-19H,8-14H2,1H3,(H,23,24)/b6-5+
InChIKeyFFWKBRQZCXRQSV-AATRIKPKSA-N
MW353.46 g/mol
LogP3.64
Rot. Bonds5

About [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate

[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 7883105) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID7883105
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C22H27NO3/c1-15-3-2-4-16(7-15)5-6-21(25)26-14-20(24)23-22-11-17-8-18(12-22)10-19(9-17)13-22/h2-7,17-19H,8-14H2,1H3,(H,23,24)/b6-5+
InChIKeyFFWKBRQZCXRQSV-AATRIKPKSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.64
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] 3-(4-chlorophenyl)prop-2-enoate
CID 4801681
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883164
[2-(1-adamantylamino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673137
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882683
[2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-fluorophenyl)prop-2-enoate
CID 92964577
[2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535361
[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 6110421
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8568737
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883197
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883133
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882686
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 9061008

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate (CID 7883105) is [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate is Cc1cccc(/C=C/C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is FFWKBRQZCXRQSV-AATRIKPKSA-N. The full InChI is InChI=1S/C22H27NO3/c1-15-3-2-4-16(7-15)5-6-21(25)26-14-20(24)23-22-11-17-8-18(12-22)10-19(9-17)13-22/h2-7,17-19H,8-14H2,1H3,(H,23,24)/b6-5+.
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate?
[2-(1-adamantylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 353.46 g/mol, XLogP of 3.64, 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] (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7883105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).