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

C25H30N2O4 — CID 9287411

IUPAC[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)N(CCC#N)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H30N2O4/c1-30-22-5-2-4-18(13-22)6-7-24(29)31-17-23(28)27(9-3-8-26)25-14-19-10-20(15-25)12-21(11-19)16-25/h2,4-7,13,19-21H,3,9-12,14-17H2,1H3/b7-6+
InChIKeyRIIVCJKNWMAQNW-VOTSOKGWSA-N
MW422.53 g/mol
LogP3.96
Rot. Bonds8

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

[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 9287411) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID9287411
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)N(CCC#N)C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C25H30N2O4/c1-30-22-5-2-4-18(13-22)6-7-24(29)31-17-23(28)27(9-3-8-26)25-14-19-10-20(15-25)12-21(11-19)16-25/h2,4-7,13,19-21H,3,9-12,14-17H2,1H3/b7-6+
InChIKeyRIIVCJKNWMAQNW-VOTSOKGWSA-N
XLogP3.96
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methylphenyl)prop-2-enoate
CID 8885416
[2-(dimethylamino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 5238493
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8642678
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808427
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 30398230
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 4801404
N-(1-adamantyl)-N-(2-cyanoethyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide
CID 8770729
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605010
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8846961
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604973
[2-[1-adamantyl(furan-2-ylmethyl)amino]-2-oxoethyl] 3-methoxybenzoate
CID 7985871

Frequently Asked Questions

What is the IUPAC name of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 9287411) is [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)N(CCC#N)C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is RIIVCJKNWMAQNW-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-30-22-5-2-4-18(13-22)6-7-24(29)31-17-23(28)27(9-3-8-26)25-14-19-10-20(15-25)12-21(11-19)16-25/h2,4-7,13,19-21H,3,9-12,14-17H2,1H3/b7-6+.
What are the key properties of [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 422.53 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9287411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).