(2E)-2-[(Z)-3-aminoprop-1-enyl]-N-[(2E,4E)-4-(2,6-dimethylmorpholin-4-yl)-2-fluorohepta-2,4,6-trienyl]penta-2,4-dienamide

C21H30FN3O2 — CID 89214775

IUPAC(2E)-2-[(Z)-3-aminoprop-1-enyl]-N-[(2E,4E)-4-(2,6-dimethylmorpholin-4-yl)-2-fluorohepta-2,4,6-trienyl]penta-2,4-dienamide
SMILESC=C/C=C(\C=C/CN)C(=O)NC/C(F)=C\C(=C/C=C)N1CC(C)OC(C)C1
InChIInChI=1S/C21H30FN3O2/c1-5-8-18(10-7-11-23)21(26)24-13-19(22)12-20(9-6-2)25-14-16(3)27-17(4)15-25/h5-10,12,16-17H,1-2,11,13-15,23H2,3-4H3,(H,24,26)/b10-7-,18-8+,19-12+,20-9+
InChIKeyCEOWHZGQZGIOKG-LFSDSZJGSA-N
MW375.49 g/mol
LogP2.76
Rot. Bonds9

About (2E)-2-[(Z)-3-aminoprop-1-enyl]-N-[(2E,4E)-4-(2,6-dimethylmorpholin-4-yl)-2-fluorohepta-2,4,6-trienyl]penta-2,4-dienamide

(2E)-2-[(Z)-3-aminoprop-1-enyl]-N-[(2E,4E)-4-(2,6-dimethylmorpholin-4-yl)-2-fluorohepta-2,4,6-trienyl]penta-2,4-dienamide (PubChem CID 89214775) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is (2E)-2-[(Z)-3-aminoprop-1-enyl]-N-[(2E,4E)-4-(2,6-dimethylmorpholin-4-yl)-2-fluorohepta-2,4,6-trienyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-2-[(Z)-3-aminoprop-1-enyl]-N-[(2E,4E)-4-(2,6-dimethylmorpholin-4-yl)-2-fluorohepta-2,4,6-trienyl]penta-2,4-dienamide
PubChem CID89214775
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name(2E)-2-[(Z)-3-aminoprop-1-enyl]-N-[(2E,4E)-4-(2,6-dimethylmorpholin-4-yl)-2-fluorohepta-2,4,6-trienyl]penta-2,4-dienamide
SMILESC=C/C=C(\C=C/CN)C(=O)NC/C(F)=C\C(=C/C=C)N1CC(C)OC(C)C1
InChIInChI=1S/C21H30FN3O2/c1-5-8-18(10-7-11-23)21(26)24-13-19(22)12-20(9-6-2)25-14-16(3)27-17(4)15-25/h5-10,12,16-17H,1-2,11,13-15,23H2,3-4H3,(H,24,26)/b10-7-,18-8+,19-12+,20-9+
InChIKeyCEOWHZGQZGIOKG-LFSDSZJGSA-N
XLogP2.76
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (2E)-2-[(Z)-3-aminoprop-1-enyl]-N-[(2E,4E)-4-(2,6-dimethylmorpholin-4-yl)-2-fluorohepta-2,4,6-trienyl]penta-2,4-dienamide?
The IUPAC name of (2E)-2-[(Z)-3-aminoprop-1-enyl]-N-[(2E,4E)-4-(2,6-dimethylmorpholin-4-yl)-2-fluorohepta-2,4,6-trienyl]penta-2,4-dienamide (CID 89214775) is (2E)-2-[(Z)-3-aminoprop-1-enyl]-N-[(2E,4E)-4-(2,6-dimethylmorpholin-4-yl)-2-fluorohepta-2,4,6-trienyl]penta-2,4-dienamide.
What is the SMILES notation for (2E)-2-[(Z)-3-aminoprop-1-enyl]-N-[(2E,4E)-4-(2,6-dimethylmorpholin-4-yl)-2-fluorohepta-2,4,6-trienyl]penta-2,4-dienamide?
The canonical SMILES for (2E)-2-[(Z)-3-aminoprop-1-enyl]-N-[(2E,4E)-4-(2,6-dimethylmorpholin-4-yl)-2-fluorohepta-2,4,6-trienyl]penta-2,4-dienamide is C=C/C=C(\C=C/CN)C(=O)NC/C(F)=C\C(=C/C=C)N1CC(C)OC(C)C1.
What is the InChIKey of (2E)-2-[(Z)-3-aminoprop-1-enyl]-N-[(2E,4E)-4-(2,6-dimethylmorpholin-4-yl)-2-fluorohepta-2,4,6-trienyl]penta-2,4-dienamide?
The InChIKey is CEOWHZGQZGIOKG-LFSDSZJGSA-N. The full InChI is InChI=1S/C21H30FN3O2/c1-5-8-18(10-7-11-23)21(26)24-13-19(22)12-20(9-6-2)25-14-16(3)27-17(4)15-25/h5-10,12,16-17H,1-2,11,13-15,23H2,3-4H3,(H,24,26)/b10-7-,18-8+,19-12+,20-9+.
What are the key properties of (2E)-2-[(Z)-3-aminoprop-1-enyl]-N-[(2E,4E)-4-(2,6-dimethylmorpholin-4-yl)-2-fluorohepta-2,4,6-trienyl]penta-2,4-dienamide?
(2E)-2-[(Z)-3-aminoprop-1-enyl]-N-[(2E,4E)-4-(2,6-dimethylmorpholin-4-yl)-2-fluorohepta-2,4,6-trienyl]penta-2,4-dienamide has a molecular weight of 375.49 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(Z)-3-aminoprop-1-enyl]-N-[(2E,4E)-4-(2,6-dimethylmorpholin-4-yl)-2-fluorohepta-2,4,6-trienyl]penta-2,4-dienamide is sourced from PubChem (CID 89214775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).