[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C17H20N2O5 — CID 2508683

IUPAC[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NC1CCCCC1
InChIInChI=1S/C17H20N2O5/c20-16(18-14-4-2-1-3-5-14)12-24-17(21)11-8-13-6-9-15(10-7-13)19(22)23/h6-11,14H,1-5,12H2,(H,18,20)/b11-8+
InChIKeyHHUGMSPJGWWOHG-DHZHZOJOSA-N
MW332.36 g/mol
LogP2.60
Rot. Bonds6

About [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2508683) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID2508683
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NC1CCCCC1
InChIInChI=1S/C17H20N2O5/c20-16(18-14-4-2-1-3-5-14)12-24-17(21)11-8-13-6-9-15(10-7-13)19(22)23/h6-11,14H,1-5,12H2,(H,18,20)/b11-8+
InChIKeyHHUGMSPJGWWOHG-DHZHZOJOSA-N
XLogP2.60
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 2508683) is [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is HHUGMSPJGWWOHG-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H20N2O5/c20-16(18-14-4-2-1-3-5-14)12-24-17(21)11-8-13-6-9-15(10-7-13)19(22)23/h6-11,14H,1-5,12H2,(H,18,20)/b11-8+.
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 332.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2508683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).