[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate

C26H31NO4 — CID 15944956

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1cccc(/C=C(/C(=O)OCC(=O)NC2CCCC(C)C2C)c2ccccc2)c1
InChIInChI=1S/C26H31NO4/c1-18-9-7-14-24(19(18)2)27-25(28)17-31-26(29)23(21-11-5-4-6-12-21)16-20-10-8-13-22(15-20)30-3/h4-6,8,10-13,15-16,18-19,24H,7,9,14,17H2,1-3H3,(H,27,28)/b23-16+
InChIKeyIPIOFSASIRPEHU-XQNSMLJCSA-N
MW421.54 g/mol
LogP4.72
Rot. Bonds7

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 15944956) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID15944956
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1cccc(/C=C(/C(=O)OCC(=O)NC2CCCC(C)C2C)c2ccccc2)c1
InChIInChI=1S/C26H31NO4/c1-18-9-7-14-24(19(18)2)27-25(28)17-31-26(29)23(21-11-5-4-6-12-21)16-20-10-8-13-22(15-20)30-3/h4-6,8,10-13,15-16,18-19,24H,7,9,14,17H2,1-3H3,(H,27,28)/b23-16+
InChIKeyIPIOFSASIRPEHU-XQNSMLJCSA-N
XLogP4.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate (CID 15944956) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate is COc1cccc(/C=C(/C(=O)OCC(=O)NC2CCCC(C)C2C)c2ccccc2)c1.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is IPIOFSASIRPEHU-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H31NO4/c1-18-9-7-14-24(19(18)2)27-25(28)17-31-26(29)23(21-11-5-4-6-12-21)16-20-10-8-13-22(15-20)30-3/h4-6,8,10-13,15-16,18-19,24H,7,9,14,17H2,1-3H3,(H,27,28)/b23-16+.
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 421.54 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 15944956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).