3-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate

C23H34N4O8 — CID 123976901

IUPAC3-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate
SMILESN#CC(=CC=CN(CCO)CCO)C(=O)OCCCOC(O)C(C#N)=CC=CN(CCO)CCO
InChIInChI=1S/C23H34N4O8/c24-18-20(4-1-6-26(8-12-28)9-13-29)22(32)34-16-3-17-35-23(33)21(19-25)5-2-7-27(10-14-30)11-15-31/h1-2,4-7,22,28-32H,3,8-17H2
InChIKeyFITQAKJHVDUDON-UHFFFAOYSA-N
MW494.55 g/mol
LogP-1.24
Rot. Bonds19

About 3-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate

3-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate (PubChem CID 123976901) has the molecular formula C23H34N4O8 and a molecular weight of 494.55 g/mol. Its IUPAC name is 3-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate.

Molecular Properties

Compound Name3-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate
PubChem CID123976901
Molecular FormulaC23H34N4O8
Molecular Weight494.55 g/mol
Exact Mass494.24
IUPAC Name3-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate
SMILESN#CC(=CC=CN(CCO)CCO)C(=O)OCCCOC(O)C(C#N)=CC=CN(CCO)CCO
InChIInChI=1S/C23H34N4O8/c24-18-20(4-1-6-26(8-12-28)9-13-29)22(32)34-16-3-17-35-23(33)21(19-25)5-2-7-27(10-14-30)11-15-31/h1-2,4-7,22,28-32H,3,8-17H2
InChIKeyFITQAKJHVDUDON-UHFFFAOYSA-N
XLogP-1.24
TPSA190.74 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate with MolForge

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Related Compounds

3-[(2E,4E)-2-amino-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoyl]oxypropyl (2E,4E)-2-cyano-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate
CID 88900938
3-hydroxypropyl 2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 123780882
butyl (2E,4E)-5-[butyl(ethyl)amino]-2-cyanopenta-2,4-dienoate
CID 144669957
ethyl (2E,4E)-2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 146177722
4-[5-(dibutylamino)-2-isocyanopenta-2,4-dienoyl]oxybutyl 2-cyano-5-(dibutylamino)penta-2,4-dienoate
CID 76628912
butyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900556
ethyl (2Z,4E)-2-cyano-5-(dihexylamino)penta-2,4-dienoate
CID 88900526
octyl (2Z,4E)-2-cyano-5-(dimethylamino)penta-2,4-dienoate
CID 88900633
ethyl (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoate
CID 5357629
2-ethylhexyl 2-cyano-5-[4-[4-cyano-5-(2-ethylhexoxy)-5-hydroxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate
CID 123960082
12-hydroxydodecyl (Z)-2,3-dicyanoprop-2-enoate
CID 90257331
(2-methyl-1,3-dioxolan-4-yl)methyl (2E,4E)-2-cyano-5-(dipropylamino)penta-2,4-dienoate
CID 138528763

Frequently Asked Questions

What is the IUPAC name of 3-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate?
The IUPAC name of 3-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate (CID 123976901) is 3-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate.
What is the SMILES notation for 3-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate?
The canonical SMILES for 3-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate is N#CC(=CC=CN(CCO)CCO)C(=O)OCCCOC(O)C(C#N)=CC=CN(CCO)CCO.
What is the InChIKey of 3-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate?
The InChIKey is FITQAKJHVDUDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O8/c24-18-20(4-1-6-26(8-12-28)9-13-29)22(32)34-16-3-17-35-23(33)21(19-25)5-2-7-27(10-14-30)11-15-31/h1-2,4-7,22,28-32H,3,8-17H2.
What are the key properties of 3-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate?
3-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate has a molecular weight of 494.55 g/mol, XLogP of -1.24, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[bis(2-hydroxyethyl)amino]-2-cyano-1-hydroxypenta-2,4-dienoxy]propyl 5-[bis(2-hydroxyethyl)amino]-2-cyanopenta-2,4-dienoate is sourced from PubChem (CID 123976901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).