[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate

C25H30N2O3 — CID 8885416

IUPAC[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)N(CCC#N)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H30N2O3/c1-18-3-5-19(6-4-18)7-8-24(29)30-17-23(28)27(10-2-9-26)25-14-20-11-21(15-25)13-22(12-20)16-25/h3-8,20-22H,2,10-17H2,1H3/b8-7+
InChIKeyOFJBJTKERBAOFL-BQYQJAHWSA-N
MW406.53 g/mol
LogP4.26
Rot. Bonds7

About [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate

[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 8885416) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID8885416
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)N(CCC#N)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H30N2O3/c1-18-3-5-19(6-4-18)7-8-24(29)30-17-23(28)27(10-2-9-26)25-14-20-11-21(15-25)13-22(12-20)16-25/h3-8,20-22H,2,10-17H2,1H3/b8-7+
InChIKeyOFJBJTKERBAOFL-BQYQJAHWSA-N
XLogP4.26
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287411
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8642678
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41218184
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8846961
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4137959
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549951
2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 55304934
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997100
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(1-adamantyl)acetate
CID 7695284
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 55305010
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 3583389
[2-(1-adamantyl)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355445

Frequently Asked Questions

What is the IUPAC name of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 8885416) is [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(=O)N(CCC#N)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is OFJBJTKERBAOFL-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-18-3-5-19(6-4-18)7-8-24(29)30-17-23(28)27(10-2-9-26)25-14-20-11-21(15-25)13-22(12-20)16-25/h3-8,20-22H,2,10-17H2,1H3/b8-7+.
What are the key properties of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate?
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 406.53 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8885416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).