N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine

C21H34N2O4 — CID 158394086

IUPACN-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine
SMILESC/C=C/COc1cc(C)c(OCCN(CC)CCOCC=NOC)c(C)c1
InChIInChI=1S/C21H34N2O4/c1-6-8-12-26-20-16-18(3)21(19(4)17-20)27-15-11-23(7-2)10-14-25-13-9-22-24-5/h6,8-9,16-17H,7,10-15H2,1-5H3/b8-6+,22-9?
InChIKeyRLPHVUYDYHLHEJ-KMZXQQKZSA-N
MW378.51 g/mol
LogP3.61
Rot. Bonds14

About N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine

N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine (PubChem CID 158394086) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine.

Molecular Properties

Compound NameN-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine
PubChem CID158394086
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC NameN-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine
SMILESC/C=C/COc1cc(C)c(OCCN(CC)CCOCC=NOC)c(C)c1
InChIInChI=1S/C21H34N2O4/c1-6-8-12-26-20-16-18(3)21(19(4)17-20)27-15-11-23(7-2)10-14-25-13-9-22-24-5/h6,8-9,16-17H,7,10-15H2,1-5H3/b8-6+,22-9?
InChIKeyRLPHVUYDYHLHEJ-KMZXQQKZSA-N
XLogP3.61
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-(2-methoxyiminoethyl)butan-1-amine
CID 158008725
(E)-3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-methoxypropan-1-imine
CID 59877744
3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-(2-methoxyiminoethyl)propan-1-amine
CID 161425468
2-[[4-[4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]butyl]phenyl]methoxy]-N-methoxyethanimine
CID 160958113
(E)-2-[[4-[8-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]octyl]phenyl]methoxy]-N-methoxyethanimine
CID 23379545
N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine
CID 90782013
2-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxyethanimine
CID 160879801
N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine
CID 23379547
(E)-2-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethylsulfonyl]-N-methoxyethanimine
CID 23379484
4-[(E)-but-2-enoxy]-N-[[(2E)-2-methoxyiminoethoxy]methyl]-2,6-dimethylaniline
CID 22963199
5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyiminopropyl]pentan-1-amine
CID 22963231
(Z)-2-[3-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]phenoxy]-N-methoxyethanimine
CID 59905196

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine?
The IUPAC name of N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine (CID 158394086) is N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine.
What is the SMILES notation for N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine?
The canonical SMILES for N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine is C/C=C/COc1cc(C)c(OCCN(CC)CCOCC=NOC)c(C)c1.
What is the InChIKey of N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine?
The InChIKey is RLPHVUYDYHLHEJ-KMZXQQKZSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-6-8-12-26-20-16-18(3)21(19(4)17-20)27-15-11-23(7-2)10-14-25-13-9-22-24-5/h6,8-9,16-17H,7,10-15H2,1-5H3/b8-6+,22-9?.
What are the key properties of N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine?
N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine has a molecular weight of 378.51 g/mol, XLogP of 3.61, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-N-ethyl-2-(2-methoxyiminoethoxy)ethanamine is sourced from PubChem (CID 158394086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).