(2E,4Z)-N-[2-[cyclohexyl-[6-(methylamino)hexanoyl]amino]oxyethyl]-2-ethenyl-N-methylhexa-2,4-dienamide;ethane

C26H47N3O3 — CID 142465018

IUPAC(2E,4Z)-N-[2-[cyclohexyl-[6-(methylamino)hexanoyl]amino]oxyethyl]-2-ethenyl-N-methylhexa-2,4-dienamide;ethane
SMILESC=C/C(=C\C=C/C)C(=O)N(C)CCON(C(=O)CCCCCNC)C1CCCCC1.CC
InChIInChI=1S/C24H41N3O3.C2H6/c1-5-7-14-21(6-2)24(29)26(4)19-20-30-27(22-15-10-8-11-16-22)23(28)17-12-9-13-18-25-3;1-2/h5-7,14,22,25H,2,8-13,15-20H2,1,3-4H3;1-2H3/b7-5-,21-14+;
InChIKeyZHRNKPQJEAUQCN-CLPQEAAGSA-N
MW449.68 g/mol
LogP5.03
Rot. Bonds14

About (2E,4Z)-N-[2-[cyclohexyl-[6-(methylamino)hexanoyl]amino]oxyethyl]-2-ethenyl-N-methylhexa-2,4-dienamide;ethane

(2E,4Z)-N-[2-[cyclohexyl-[6-(methylamino)hexanoyl]amino]oxyethyl]-2-ethenyl-N-methylhexa-2,4-dienamide;ethane (PubChem CID 142465018) has the molecular formula C26H47N3O3 and a molecular weight of 449.68 g/mol. Its IUPAC name is (2E,4Z)-N-[2-[cyclohexyl-[6-(methylamino)hexanoyl]amino]oxyethyl]-2-ethenyl-N-methylhexa-2,4-dienamide;ethane.

Molecular Properties

Compound Name(2E,4Z)-N-[2-[cyclohexyl-[6-(methylamino)hexanoyl]amino]oxyethyl]-2-ethenyl-N-methylhexa-2,4-dienamide;ethane
PubChem CID142465018
Molecular FormulaC26H47N3O3
Molecular Weight449.68 g/mol
Exact Mass449.36
IUPAC Name(2E,4Z)-N-[2-[cyclohexyl-[6-(methylamino)hexanoyl]amino]oxyethyl]-2-ethenyl-N-methylhexa-2,4-dienamide;ethane
SMILESC=C/C(=C\C=C/C)C(=O)N(C)CCON(C(=O)CCCCCNC)C1CCCCC1.CC
InChIInChI=1S/C24H41N3O3.C2H6/c1-5-7-14-21(6-2)24(29)26(4)19-20-30-27(22-15-10-8-11-16-22)23(28)17-12-9-13-18-25-3;1-2/h5-7,14,22,25H,2,8-13,15-20H2,1,3-4H3;1-2H3/b7-5-,21-14+;
InChIKeyZHRNKPQJEAUQCN-CLPQEAAGSA-N
XLogP5.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-N-[2-(methylamino)ethoxy]octanamide
CID 170293250
tert-butyl N-[2-[7-aminoheptanoyl(cyclohexyl)amino]oxyethyl]-N-methylcarbamate
CID 134458734
N-cyclopentyl-N-(2-hydroxyethyl)-4-(methylamino)butanamide
CID 60953691
N'-cycloheptyl-N,N'-dimethylpropane-1,3-diamine
CID 61387268
N-cyclobutyl-N-(2-hydroxyethyl)-4-(methylamino)butanamide
CID 102862127
[3-[2-[cyclohexyl-[7-(pyridin-4-ylcarbamoylamino)heptanoyl]amino]oxyethyl-methylcarbamoyl]phenyl]carbamic acid
CID 174167014
N-cyclohexyl-N-(2-morpholin-4-ylethoxy)octanamide;methane
CID 158754691
6-amino-N-[3-[cyclohexyl(methyl)amino]propyl]hexanamide
CID 60981769
N-[2-[cyclohexyl(methyl)amino]ethyl]-4-ethoxybutanamide
CID 86848639
N-cyclopropyl-N-methyl-4-(methylamino)butanamide
CID 60842400
methyl 2-[3-[cyclohexyl(methyl)amino]propylamino]but-3-enoate
CID 114242474
N,N'-dicyclohexyl-N,N'-diethyltetradecanediamide
CID 20752264

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-[2-[cyclohexyl-[6-(methylamino)hexanoyl]amino]oxyethyl]-2-ethenyl-N-methylhexa-2,4-dienamide;ethane?
The IUPAC name of (2E,4Z)-N-[2-[cyclohexyl-[6-(methylamino)hexanoyl]amino]oxyethyl]-2-ethenyl-N-methylhexa-2,4-dienamide;ethane (CID 142465018) is (2E,4Z)-N-[2-[cyclohexyl-[6-(methylamino)hexanoyl]amino]oxyethyl]-2-ethenyl-N-methylhexa-2,4-dienamide;ethane.
What is the SMILES notation for (2E,4Z)-N-[2-[cyclohexyl-[6-(methylamino)hexanoyl]amino]oxyethyl]-2-ethenyl-N-methylhexa-2,4-dienamide;ethane?
The canonical SMILES for (2E,4Z)-N-[2-[cyclohexyl-[6-(methylamino)hexanoyl]amino]oxyethyl]-2-ethenyl-N-methylhexa-2,4-dienamide;ethane is C=C/C(=C\C=C/C)C(=O)N(C)CCON(C(=O)CCCCCNC)C1CCCCC1.CC.
What is the InChIKey of (2E,4Z)-N-[2-[cyclohexyl-[6-(methylamino)hexanoyl]amino]oxyethyl]-2-ethenyl-N-methylhexa-2,4-dienamide;ethane?
The InChIKey is ZHRNKPQJEAUQCN-CLPQEAAGSA-N. The full InChI is InChI=1S/C24H41N3O3.C2H6/c1-5-7-14-21(6-2)24(29)26(4)19-20-30-27(22-15-10-8-11-16-22)23(28)17-12-9-13-18-25-3;1-2/h5-7,14,22,25H,2,8-13,15-20H2,1,3-4H3;1-2H3/b7-5-,21-14+;.
What are the key properties of (2E,4Z)-N-[2-[cyclohexyl-[6-(methylamino)hexanoyl]amino]oxyethyl]-2-ethenyl-N-methylhexa-2,4-dienamide;ethane?
(2E,4Z)-N-[2-[cyclohexyl-[6-(methylamino)hexanoyl]amino]oxyethyl]-2-ethenyl-N-methylhexa-2,4-dienamide;ethane has a molecular weight of 449.68 g/mol, XLogP of 5.03, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-[2-[cyclohexyl-[6-(methylamino)hexanoyl]amino]oxyethyl]-2-ethenyl-N-methylhexa-2,4-dienamide;ethane is sourced from PubChem (CID 142465018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).