N-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine

C20H31NO3 — CID 22963731

IUPACN-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine
SMILESC=CCOc1cc(CC)c(OCCCCON=C(C)C)c(CC)c1
InChIInChI=1S/C20H31NO3/c1-6-11-22-19-14-17(7-2)20(18(8-3)15-19)23-12-9-10-13-24-21-16(4)5/h6,14-15H,1,7-13H2,2-5H3
InChIKeyAPFZECXXJZOKIY-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.95
Rot. Bonds12

About N-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine

N-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine (PubChem CID 22963731) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is N-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine.

Molecular Properties

Compound NameN-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine
PubChem CID22963731
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC NameN-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine
SMILESC=CCOc1cc(CC)c(OCCCCON=C(C)C)c(CC)c1
InChIInChI=1S/C20H31NO3/c1-6-11-22-19-14-17(7-2)20(18(8-3)15-19)23-12-9-10-13-24-21-16(4)5/h6,14-15H,1,7-13H2,2-5H3
InChIKeyAPFZECXXJZOKIY-UHFFFAOYSA-N
XLogP4.95
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-(3,3-difluoroprop-2-enoxy)-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
CID 22963711
N-[4-[4-[(Z)-3-chloro-3-fluoroprop-2-enoxy]-2-ethyl-6-methylphenoxy]butoxy]propan-2-imine
CID 59910240
N-[2-[4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-2,6-diethylphenoxy]ethoxy]propan-2-imine
CID 22963465
N-[6-[4-[(E)-3-bromo-3-chloroprop-2-enoxy]-2-ethyl-6-methylphenoxy]hexoxy]propan-2-imine
CID 22963973
N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-propan-2-ylphenoxy]pentoxy]propan-2-imine
CID 22963816
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]butoxy]-4-methylpentan-2-imine
CID 54108396
N-[4-[2-bromo-4-(3,3-dichloroprop-2-enoxy)-6-propylphenoxy]butoxy]propan-2-imine
CID 22963635
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2-fluoro-6-propylphenoxy]butoxy]propan-2-imine
CID 22963707
N-[4-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]butoxy]propan-2-imine
CID 22963662
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 18429919
N-[7-[2-chloro-4-[(E)-3-chloro-3-fluoroprop-2-enoxy]-6-propylphenoxy]heptoxy]propan-2-imine
CID 22964033
N-[4-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethyl-3-methylphenoxy]butoxy]propan-2-imine
CID 23379663

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine?
The IUPAC name of N-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine (CID 22963731) is N-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine.
What is the SMILES notation for N-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine?
The canonical SMILES for N-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine is C=CCOc1cc(CC)c(OCCCCON=C(C)C)c(CC)c1.
What is the InChIKey of N-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine?
The InChIKey is APFZECXXJZOKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-6-11-22-19-14-17(7-2)20(18(8-3)15-19)23-12-9-10-13-24-21-16(4)5/h6,14-15H,1,7-13H2,2-5H3.
What are the key properties of N-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine?
N-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine has a molecular weight of 333.47 g/mol, XLogP of 4.95, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-diethyl-4-prop-2-enoxyphenoxy)butoxy]propan-2-imine is sourced from PubChem (CID 22963731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).