N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine

C21H34N2O4 — CID 23379547

IUPACN-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine
SMILESC/C=C/COc1cc(C)c(OCCN(C)CCOC/C(C)=N/OC)c(C)c1
InChIInChI=1S/C21H34N2O4/c1-7-8-11-26-20-14-17(2)21(18(3)15-20)27-13-10-23(5)9-12-25-16-19(4)22-24-6/h7-8,14-15H,9-13,16H2,1-6H3/b8-7+,22-19+
InChIKeyKAIIIAJCUFZQRG-VCPATAFOSA-N
MW378.51 g/mol
LogP3.61
Rot. Bonds13

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

N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine (PubChem CID 23379547) 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]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine.

Molecular Properties

Compound NameN-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine
PubChem CID23379547
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC NameN-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine
SMILESC/C=C/COc1cc(C)c(OCCN(C)CCOC/C(C)=N/OC)c(C)c1
InChIInChI=1S/C21H34N2O4/c1-7-8-11-26-20-14-17(2)21(18(3)15-20)27-13-10-23(5)9-12-25-16-19(4)22-24-6/h7-8,14-15H,9-13,16H2,1-6H3/b8-7+,22-19+
InChIKeyKAIIIAJCUFZQRG-VCPATAFOSA-N
XLogP3.61
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
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'}

Analyze N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine with MolForge

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Related Compounds

(2E)-N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-2-methoxyimino-N-methylpropan-1-amine
CID 22963155
2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl 2-(2-methoxyiminopropoxy)ethanesulfinate
CID 158394085
N-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propyl]-N-ethyl-2-methoxyiminopropan-1-amine
CID 90782013
(E)-4-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]-N-methoxybutan-2-imine
CID 23379616
5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-ethyl-N-[(2E)-2-methoxyiminopropyl]pentan-1-amine
CID 22963231
(E)-1-[[3-[6-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]hexoxy]phenyl]methoxy]-N-methoxypropan-2-imine
CID 22962576
(E)-1-[4-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxymethyl]phenoxy]-N-methoxypropan-2-imine
CID 22962840
(E)-2-[3-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]propoxy]-N-methoxy-1-phenylethanimine
CID 23379485
1-[4-[[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]methoxymethyl]phenoxy]-N-methoxypropan-2-imine
CID 160879793
(E)-2-[5-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]pentoxy]-N-methoxy-1-(4-methylphenyl)ethanimine
CID 23379558
4-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]-N-[(2E)-2-methoxyimino-2-phenylethyl]-N-methylbutan-1-amine
CID 22963177
1-[4-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethoxy]phenyl]-N-methoxyethanimine
CID 159257232

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine?
The IUPAC name of N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine (CID 23379547) is N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine.
What is the SMILES notation for N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine?
The canonical SMILES for N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine is C/C=C/COc1cc(C)c(OCCN(C)CCOC/C(C)=N/OC)c(C)c1.
What is the InChIKey of N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine?
The InChIKey is KAIIIAJCUFZQRG-VCPATAFOSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-7-8-11-26-20-14-17(2)21(18(3)15-20)27-13-10-23(5)9-12-25-16-19(4)22-24-6/h7-8,14-15H,9-13,16H2,1-6H3/b8-7+,22-19+.
What are the key properties of N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine?
N-[2-[4-[(E)-but-2-enoxy]-2,6-dimethylphenoxy]ethyl]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine has a molecular weight of 378.51 g/mol, XLogP of 3.61, 13 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]-2-[(2E)-2-methoxyiminopropoxy]-N-methylethanamine is sourced from PubChem (CID 23379547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).