2-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile

C21H18N4O2 — CID 20685054

IUPAC2-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile
SMILES[C-]#[N+]C(C#N)=c1ccc(=C(C#N)c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C21H18N4O2/c1-24-21(15-23)18-4-2-16(3-5-18)20(14-22)17-6-8-19(9-7-17)25(10-12-26)11-13-27/h2-9,26-27H,10-13H2/b20-16-,21-18+
InChIKeyYMZKXROTYOBFCR-AOZIIYSPSA-N
MW358.40 g/mol
LogP0.75
Rot. Bonds6

About 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile

2-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile (PubChem CID 20685054) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile.

Molecular Properties

Compound Name2-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile
PubChem CID20685054
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name2-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile
SMILES[C-]#[N+]C(C#N)=c1ccc(=C(C#N)c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C21H18N4O2/c1-24-21(15-23)18-4-2-16(3-5-18)20(14-22)17-6-8-19(9-7-17)25(10-12-26)11-13-27/h2-9,26-27H,10-13H2/b20-16-,21-18+
InChIKeyYMZKXROTYOBFCR-AOZIIYSPSA-N
XLogP0.75
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 19010194
N-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-cyanoacetamide
CID 168520060
(2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile
CID 168853223
[4-[bis(2-hydroxyethyl)amino]phenyl]iminocyanamide
CID 71543129
2-[4-[4-[bis(2-hydroxyethyl)amino]phenyl]cyclohexylidene]propanedinitrile
CID 11131179
2-[4-amino-N-(2-hydroxyethyl)anilino]ethanol
CID 67612353
methyl 4-[bis(2-hydroxyethyl)amino]benzoate
CID 14650314
[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methanone
CID 138706407
2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 59722345
[4-[bis(2-hydroxyethyl)amino]phenyl]-[4-[bis(2-hydroxypropyl)amino]phenyl]methanone
CID 21325578
2-[N-(2-hydroxyethyl)anilino]ethanol;hydrobromide
CID 21388011
1-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69093819

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile?
The IUPAC name of 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile (CID 20685054) is 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile.
What is the SMILES notation for 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile?
The canonical SMILES for 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile is [C-]#[N+]C(C#N)=c1ccc(=C(C#N)c2ccc(N(CCO)CCO)cc2)cc1.
What is the InChIKey of 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile?
The InChIKey is YMZKXROTYOBFCR-AOZIIYSPSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-24-21(15-23)18-4-2-16(3-5-18)20(14-22)17-6-8-19(9-7-17)25(10-12-26)11-13-27/h2-9,26-27H,10-13H2/b20-16-,21-18+.
What are the key properties of 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile?
2-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile has a molecular weight of 358.40 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]acetonitrile is sourced from PubChem (CID 20685054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).