3-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,5-dien-1-yl]butan-2-ylidenecyanamide

C15H23N3O2 — CID 123426791

IUPAC3-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,5-dien-1-yl]butan-2-ylidenecyanamide
SMILESC/C(=N\C#N)C(C)C1=CCC(N(CCO)CCO)C=C1
InChIInChI=1S/C15H23N3O2/c1-12(13(2)17-11-16)14-3-5-15(6-4-14)18(7-9-19)8-10-20/h3-5,12,15,19-20H,6-10H2,1-2H3/b17-13+
InChIKeyFQJULNAIEDFYNM-GHRIWEEISA-N
MW277.37 g/mol
LogP1.11
Rot. Bonds7

About 3-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,5-dien-1-yl]butan-2-ylidenecyanamide

3-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,5-dien-1-yl]butan-2-ylidenecyanamide (PubChem CID 123426791) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,5-dien-1-yl]butan-2-ylidenecyanamide.

Molecular Properties

Compound Name3-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,5-dien-1-yl]butan-2-ylidenecyanamide
PubChem CID123426791
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name3-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,5-dien-1-yl]butan-2-ylidenecyanamide
SMILESC/C(=N\C#N)C(C)C1=CCC(N(CCO)CCO)C=C1
InChIInChI=1S/C15H23N3O2/c1-12(13(2)17-11-16)14-3-5-15(6-4-14)18(7-9-19)8-10-20/h3-5,12,15,19-20H,6-10H2,1-2H3/b17-13+
InChIKeyFQJULNAIEDFYNM-GHRIWEEISA-N
XLogP1.11
TPSA79.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,5-dien-1-yl]butan-2-ylidenecyanamide 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 3-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,5-dien-1-yl]butan-2-ylidenecyanamide?
The IUPAC name of 3-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,5-dien-1-yl]butan-2-ylidenecyanamide (CID 123426791) is 3-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,5-dien-1-yl]butan-2-ylidenecyanamide.
What is the SMILES notation for 3-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,5-dien-1-yl]butan-2-ylidenecyanamide?
The canonical SMILES for 3-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,5-dien-1-yl]butan-2-ylidenecyanamide is C/C(=N\C#N)C(C)C1=CCC(N(CCO)CCO)C=C1.
What is the InChIKey of 3-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,5-dien-1-yl]butan-2-ylidenecyanamide?
The InChIKey is FQJULNAIEDFYNM-GHRIWEEISA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12(13(2)17-11-16)14-3-5-15(6-4-14)18(7-9-19)8-10-20/h3-5,12,15,19-20H,6-10H2,1-2H3/b17-13+.
What are the key properties of 3-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,5-dien-1-yl]butan-2-ylidenecyanamide?
3-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,5-dien-1-yl]butan-2-ylidenecyanamide has a molecular weight of 277.37 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-hydroxyethyl)amino]cyclohexa-1,5-dien-1-yl]butan-2-ylidenecyanamide is sourced from PubChem (CID 123426791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).