N-ethyl-2-[2-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropoxy]ethoxy]ethoxy]ethanamine

C17H31NO4 — CID 177193641

IUPACN-ethyl-2-[2-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropoxy]ethoxy]ethoxy]ethanamine
SMILESC=C/C=C(\C=C)OCCCOCCOCCOCCNCC
InChIInChI=1S/C17H31NO4/c1-4-8-17(5-2)22-11-7-10-19-13-15-21-16-14-20-12-9-18-6-3/h4-5,8,18H,1-2,6-7,9-16H2,3H3/b17-8+
InChIKeyVARISYZXVQNINY-CAOOACKPSA-N
MW313.44 g/mol
LogP2.31
Rot. Bonds17

About N-ethyl-2-[2-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropoxy]ethoxy]ethoxy]ethanamine

N-ethyl-2-[2-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropoxy]ethoxy]ethoxy]ethanamine (PubChem CID 177193641) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-ethyl-2-[2-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropoxy]ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[2-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropoxy]ethoxy]ethoxy]ethanamine
PubChem CID177193641
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC NameN-ethyl-2-[2-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropoxy]ethoxy]ethoxy]ethanamine
SMILESC=C/C=C(\C=C)OCCCOCCOCCOCCNCC
InChIInChI=1S/C17H31NO4/c1-4-8-17(5-2)22-11-7-10-19-13-15-21-16-14-20-12-9-18-6-3/h4-5,8,18H,1-2,6-7,9-16H2,3H3/b17-8+
InChIKeyVARISYZXVQNINY-CAOOACKPSA-N
XLogP2.31
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-ethyl-2-[2-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropoxy]ethoxy]ethoxy]ethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropoxy]ethoxy]ethoxy]ethanamine?
The IUPAC name of N-ethyl-2-[2-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropoxy]ethoxy]ethoxy]ethanamine (CID 177193641) is N-ethyl-2-[2-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropoxy]ethoxy]ethoxy]ethanamine.
What is the SMILES notation for N-ethyl-2-[2-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropoxy]ethoxy]ethoxy]ethanamine?
The canonical SMILES for N-ethyl-2-[2-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropoxy]ethoxy]ethoxy]ethanamine is C=C/C=C(\C=C)OCCCOCCOCCOCCNCC.
What is the InChIKey of N-ethyl-2-[2-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropoxy]ethoxy]ethoxy]ethanamine?
The InChIKey is VARISYZXVQNINY-CAOOACKPSA-N. The full InChI is InChI=1S/C17H31NO4/c1-4-8-17(5-2)22-11-7-10-19-13-15-21-16-14-20-12-9-18-6-3/h4-5,8,18H,1-2,6-7,9-16H2,3H3/b17-8+.
What are the key properties of N-ethyl-2-[2-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropoxy]ethoxy]ethoxy]ethanamine?
N-ethyl-2-[2-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropoxy]ethoxy]ethoxy]ethanamine has a molecular weight of 313.44 g/mol, XLogP of 2.31, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-[2-[3-[(3E)-hexa-1,3,5-trien-3-yl]oxypropoxy]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 177193641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).