ethane;(E)-N-methoxy-1-[3-(2-phenoxyethoxy)propoxy]but-3-en-2-imine

C20H35NO4 — CID 168901288

IUPACethane;(E)-N-methoxy-1-[3-(2-phenoxyethoxy)propoxy]but-3-en-2-imine
SMILESC=C/C(COCCCOCCOc1ccccc1)=N\OC.CC.CC
InChIInChI=1S/C16H23NO4.2C2H6/c1-3-15(17-18-2)14-20-11-7-10-19-12-13-21-16-8-5-4-6-9-16;2*1-2/h3-6,8-9H,1,7,10-14H2,2H3;2*1-2H3/b17-15+;;
InChIKeyMXRPWYAEMCMLNY-UVVJDXDRSA-N
MW353.50 g/mol
LogP4.73
Rot. Bonds12

About ethane;(E)-N-methoxy-1-[3-(2-phenoxyethoxy)propoxy]but-3-en-2-imine

ethane;(E)-N-methoxy-1-[3-(2-phenoxyethoxy)propoxy]but-3-en-2-imine (PubChem CID 168901288) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is ethane;(E)-N-methoxy-1-[3-(2-phenoxyethoxy)propoxy]but-3-en-2-imine.

Molecular Properties

Compound Nameethane;(E)-N-methoxy-1-[3-(2-phenoxyethoxy)propoxy]but-3-en-2-imine
PubChem CID168901288
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Nameethane;(E)-N-methoxy-1-[3-(2-phenoxyethoxy)propoxy]but-3-en-2-imine
SMILESC=C/C(COCCCOCCOc1ccccc1)=N\OC.CC.CC
InChIInChI=1S/C16H23NO4.2C2H6/c1-3-15(17-18-2)14-20-11-7-10-19-12-13-21-16-8-5-4-6-9-16;2*1-2/h3-6,8-9H,1,7,10-14H2,2H3;2*1-2H3/b17-15+;;
InChIKeyMXRPWYAEMCMLNY-UVVJDXDRSA-N
XLogP4.73
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-methoxy-5-(5-phenoxypentoxy)pent-1-en-3-imine
CID 168901642
ethane;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 154643071
ethane;2-[4-(2-phenoxyethoxy)butoxy]acetamide
CID 142386396
2-(3-bromopropoxy)ethoxybenzene
CID 43135436
3-[2-(3-phenoxypropoxy)ethoxy]propan-1-ol
CID 23045273
CID 59045223
CID 59045223
2-[2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;prop-2-enoic acid
CID 162233537
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
2-pentoxyethoxybenzene
CID 54431229
2-(3-chloropropoxy)ethoxybenzene
CID 24689326
2-dodecoxyethoxybenzene
CID 67831231
2-(2-phenoxyethoxy)ethanethioamide
CID 24693091

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-methoxy-1-[3-(2-phenoxyethoxy)propoxy]but-3-en-2-imine?
The IUPAC name of ethane;(E)-N-methoxy-1-[3-(2-phenoxyethoxy)propoxy]but-3-en-2-imine (CID 168901288) is ethane;(E)-N-methoxy-1-[3-(2-phenoxyethoxy)propoxy]but-3-en-2-imine.
What is the SMILES notation for ethane;(E)-N-methoxy-1-[3-(2-phenoxyethoxy)propoxy]but-3-en-2-imine?
The canonical SMILES for ethane;(E)-N-methoxy-1-[3-(2-phenoxyethoxy)propoxy]but-3-en-2-imine is C=C/C(COCCCOCCOc1ccccc1)=N\OC.CC.CC.
What is the InChIKey of ethane;(E)-N-methoxy-1-[3-(2-phenoxyethoxy)propoxy]but-3-en-2-imine?
The InChIKey is MXRPWYAEMCMLNY-UVVJDXDRSA-N. The full InChI is InChI=1S/C16H23NO4.2C2H6/c1-3-15(17-18-2)14-20-11-7-10-19-12-13-21-16-8-5-4-6-9-16;2*1-2/h3-6,8-9H,1,7,10-14H2,2H3;2*1-2H3/b17-15+;;.
What are the key properties of ethane;(E)-N-methoxy-1-[3-(2-phenoxyethoxy)propoxy]but-3-en-2-imine?
ethane;(E)-N-methoxy-1-[3-(2-phenoxyethoxy)propoxy]but-3-en-2-imine has a molecular weight of 353.50 g/mol, XLogP of 4.73, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-methoxy-1-[3-(2-phenoxyethoxy)propoxy]but-3-en-2-imine is sourced from PubChem (CID 168901288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).