(E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide

C29H34N2O6 — CID 87225883

IUPAC(E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
SMILESO=C(CCCC/C=C(\COc1cccc2ccccc12)C(=O)NCc1ccco1)NOC1CCCCO1
InChIInChI=1S/C29H34N2O6/c32-27(31-37-28-17-6-7-18-35-28)16-3-1-2-11-23(29(33)30-20-24-13-9-19-34-24)21-36-26-15-8-12-22-10-4-5-14-25(22)26/h4-5,8-15,19,28H,1-3,6-7,16-18,20-21H2,(H,30,33)(H,31,32)/b23-11+
InChIKeyQRHKFXDRKZCAOI-FOKLQQMPSA-N
MW506.60 g/mol
LogP5.19
Rot. Bonds13

About (E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide

(E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide (PubChem CID 87225883) has the molecular formula C29H34N2O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is (E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide.

Molecular Properties

Compound Name(E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
PubChem CID87225883
Molecular FormulaC29H34N2O6
Molecular Weight506.60 g/mol
Exact Mass506.24
IUPAC Name(E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
SMILESO=C(CCCC/C=C(\COc1cccc2ccccc12)C(=O)NCc1ccco1)NOC1CCCCO1
InChIInChI=1S/C29H34N2O6/c32-27(31-37-28-17-6-7-18-35-28)16-3-1-2-11-23(29(33)30-20-24-13-9-19-34-24)21-36-26-15-8-12-22-10-4-5-14-25(22)26/h4-5,8-15,19,28H,1-3,6-7,16-18,20-21H2,(H,30,33)(H,31,32)/b23-11+
InChIKeyQRHKFXDRKZCAOI-FOKLQQMPSA-N
XLogP5.19
TPSA99.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 91464786
2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(oxolan-2-ylmethyl)oct-2-enediamide
CID 154240351
(E)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87226114
N-[2-[di(propan-2-yl)amino]ethyl]-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 90699569
(E)-N-(2-cyclohex-2-en-1-ylethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225864
(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
(E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
CID 87225825
3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid
CID 87452619
(E)-7-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-8-naphthalen-1-yloxy-N-(oxan-2-yloxy)oct-6-enamide
CID 87587419
8-(furan-2-ylmethylamino)-2-methyl-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66986973
(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-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?
The IUPAC name of (E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide (CID 87225883) is (E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide.
What is the SMILES notation for (E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?
The canonical SMILES for (E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide is O=C(CCCC/C=C(\COc1cccc2ccccc12)C(=O)NCc1ccco1)NOC1CCCCO1.
What is the InChIKey of (E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?
The InChIKey is QRHKFXDRKZCAOI-FOKLQQMPSA-N. The full InChI is InChI=1S/C29H34N2O6/c32-27(31-37-28-17-6-7-18-35-28)16-3-1-2-11-23(29(33)30-20-24-13-9-19-34-24)21-36-26-15-8-12-22-10-4-5-14-25(22)26/h4-5,8-15,19,28H,1-3,6-7,16-18,20-21H2,(H,30,33)(H,31,32)/b23-11+.
What are the key properties of (E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide?
(E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide has a molecular weight of 506.60 g/mol, XLogP of 5.19, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(furan-2-ylmethyl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide is sourced from PubChem (CID 87225883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).