[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

C19H22N2O3 — CID 7581624

IUPAC[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H22N2O3/c1-15-6-8-16(9-7-15)12-17(13-20)19(23)24-14-18(22)21-10-4-2-3-5-11-21/h6-9,12H,2-5,10-11,14H2,1H3/b17-12+
InChIKeyVAVZPNFGADLPOJ-SFQUDFHCSA-N
MW326.40 g/mol
LogP2.85
Rot. Bonds4

About [2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 7581624) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID7581624
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C19H22N2O3/c1-15-6-8-16(9-7-15)12-17(13-20)19(23)24-14-18(22)21-10-4-2-3-5-11-21/h6-9,12H,2-5,10-11,14H2,1H3/b17-12+
InChIKeyVAVZPNFGADLPOJ-SFQUDFHCSA-N
XLogP2.85
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516717
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8881120
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7582069
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739643
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
ethyl 1-[2-[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
CID 7537751
(2-morpholin-4-yl-2-oxoethyl) (Z)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 2416623
cyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880585
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516715
[2-(azepan-1-yl)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 78502608
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7784609
[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7769563

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 7581624) is [2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C(\C#N)C(=O)OCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is VAVZPNFGADLPOJ-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-15-6-8-16(9-7-15)12-17(13-20)19(23)24-14-18(22)21-10-4-2-3-5-11-21/h6-9,12H,2-5,10-11,14H2,1H3/b17-12+.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 326.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7581624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).