(E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide

C32H42N2O5 — CID 87225864

IUPAC(E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
SMILESO=C(CCCC/C=C(\COc1cccc2ccccc12)C(=O)NCCC1C=CCCC1)NOC1CCCCO1
InChIInChI=1S/C32H42N2O5/c35-30(34-39-31-20-9-10-23-37-31)19-6-2-5-15-27(32(36)33-22-21-25-12-3-1-4-13-25)24-38-29-18-11-16-26-14-7-8-17-28(26)29/h3,7-8,11-12,14-18,25,31H,1-2,4-6,9-10,13,19-24H2,(H,33,36)(H,34,35)/b27-15+
InChIKeyOCBRHGATRIZJAO-JFLMPSFJSA-N
MW534.70 g/mol
LogP6.14
Rot. Bonds14

About (E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide

(E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide (PubChem CID 87225864) has the molecular formula C32H42N2O5 and a molecular weight of 534.70 g/mol. Its IUPAC name is (E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide.

Molecular Properties

Compound Name(E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
PubChem CID87225864
Molecular FormulaC32H42N2O5
Molecular Weight534.70 g/mol
Exact Mass534.31
IUPAC Name(E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
SMILESO=C(CCCC/C=C(\COc1cccc2ccccc12)C(=O)NCCC1C=CCCC1)NOC1CCCCO1
InChIInChI=1S/C32H42N2O5/c35-30(34-39-31-20-9-10-23-37-31)19-6-2-5-15-27(32(36)33-22-21-25-12-3-1-4-13-25)24-38-29-18-11-16-26-14-7-8-17-28(26)29/h3,7-8,11-12,14-18,25,31H,1-2,4-6,9-10,13,19-24H2,(H,33,36)(H,34,35)/b27-15+
InChIKeyOCBRHGATRIZJAO-JFLMPSFJSA-N
XLogP6.14
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyclohex-2-en-1-ylethyl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide
CID 91123826
2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(oxolan-2-ylmethyl)oct-2-enediamide
CID 154240351
N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 90699569
(E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225883
N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 91464786
(E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87226114
(E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225987
(E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225890
3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid
CID 87452619
(E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
CID 87225825
(E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide
CID 87587419
(Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide
CID 87226126

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?
The IUPAC name of (E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide (CID 87225864) is (E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide.
What is the SMILES notation for (E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?
The canonical SMILES for (E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide is O=C(CCCC/C=C(\COc1cccc2ccccc12)C(=O)NCCC1C=CCCC1)NOC1CCCCO1.
What is the InChIKey of (E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?
The InChIKey is OCBRHGATRIZJAO-JFLMPSFJSA-N. The full InChI is InChI=1S/C32H42N2O5/c35-30(34-39-31-20-9-10-23-37-31)19-6-2-5-15-27(32(36)33-22-21-25-12-3-1-4-13-25)24-38-29-18-11-16-26-14-7-8-17-28(26)29/h3,7-8,11-12,14-18,25,31H,1-2,4-6,9-10,13,19-24H2,(H,33,36)(H,34,35)/b27-15+.
What are the key properties of (E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?
(E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide has a molecular weight of 534.70 g/mol, XLogP of 6.14, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide is sourced from PubChem (CID 87225864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).