N'-[2-[2-[2-(penta-2,4-dienoylamino)ethoxy]ethoxy]ethyl]butanediamide

C15H25N3O5 — CID 90996340

IUPACN'-[2-[2-[2-(penta-2,4-dienoylamino)ethoxy]ethoxy]ethyl]butanediamide
SMILESC=CC=CC(=O)NCCOCCOCCNC(=O)CCC(N)=O
InChIInChI=1S/C15H25N3O5/c1-2-3-4-14(20)17-7-9-22-11-12-23-10-8-18-15(21)6-5-13(16)19/h2-4H,1,5-12H2,(H2,16,19)(H,17,20)(H,18,21)
InChIKeyAJIKUPLBAGGNFT-UHFFFAOYSA-N
MW327.38 g/mol
LogP-0.74
Rot. Bonds14

About N'-[2-[2-[2-(penta-2,4-dienoylamino)ethoxy]ethoxy]ethyl]butanediamide

N'-[2-[2-[2-(penta-2,4-dienoylamino)ethoxy]ethoxy]ethyl]butanediamide (PubChem CID 90996340) has the molecular formula C15H25N3O5 and a molecular weight of 327.38 g/mol. Its IUPAC name is N'-[2-[2-[2-(penta-2,4-dienoylamino)ethoxy]ethoxy]ethyl]butanediamide.

Molecular Properties

Compound NameN'-[2-[2-[2-(penta-2,4-dienoylamino)ethoxy]ethoxy]ethyl]butanediamide
PubChem CID90996340
Molecular FormulaC15H25N3O5
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC NameN'-[2-[2-[2-(penta-2,4-dienoylamino)ethoxy]ethoxy]ethyl]butanediamide
SMILESC=CC=CC(=O)NCCOCCOCCNC(=O)CCC(N)=O
InChIInChI=1S/C15H25N3O5/c1-2-3-4-14(20)17-7-9-22-11-12-23-10-8-18-15(21)6-5-13(16)19/h2-4H,1,5-12H2,(H2,16,19)(H,17,20)(H,18,21)
InChIKeyAJIKUPLBAGGNFT-UHFFFAOYSA-N
XLogP-0.74
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[2-(penta-2,4-dienoylamino)ethoxy]ethoxy]ethyl]butanediamide?
The IUPAC name of N'-[2-[2-[2-(penta-2,4-dienoylamino)ethoxy]ethoxy]ethyl]butanediamide (CID 90996340) is N'-[2-[2-[2-(penta-2,4-dienoylamino)ethoxy]ethoxy]ethyl]butanediamide.
What is the SMILES notation for N'-[2-[2-[2-(penta-2,4-dienoylamino)ethoxy]ethoxy]ethyl]butanediamide?
The canonical SMILES for N'-[2-[2-[2-(penta-2,4-dienoylamino)ethoxy]ethoxy]ethyl]butanediamide is C=CC=CC(=O)NCCOCCOCCNC(=O)CCC(N)=O.
What is the InChIKey of N'-[2-[2-[2-(penta-2,4-dienoylamino)ethoxy]ethoxy]ethyl]butanediamide?
The InChIKey is AJIKUPLBAGGNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O5/c1-2-3-4-14(20)17-7-9-22-11-12-23-10-8-18-15(21)6-5-13(16)19/h2-4H,1,5-12H2,(H2,16,19)(H,17,20)(H,18,21).
What are the key properties of N'-[2-[2-[2-(penta-2,4-dienoylamino)ethoxy]ethoxy]ethyl]butanediamide?
N'-[2-[2-[2-(penta-2,4-dienoylamino)ethoxy]ethoxy]ethyl]butanediamide has a molecular weight of 327.38 g/mol, XLogP of -0.74, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[2-(penta-2,4-dienoylamino)ethoxy]ethoxy]ethyl]butanediamide is sourced from PubChem (CID 90996340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).