(3E)-4-(2,6-difluorophenyl)-N-[1-(5-morpholin-4-ylcyclohexa-1,5-dien-1-yl)propyl]buta-1,3-dien-2-amine

C23H28F2N2O — CID 142190208

IUPAC(3E)-4-(2,6-difluorophenyl)-N-[1-(5-morpholin-4-ylcyclohexa-1,5-dien-1-yl)propyl]buta-1,3-dien-2-amine
SMILESC=C(/C=C/c1c(F)cccc1F)NC(CC)C1=CCCC(N2CCOCC2)=C1
InChIInChI=1S/C23H28F2N2O/c1-3-23(18-6-4-7-19(16-18)27-12-14-28-15-13-27)26-17(2)10-11-20-21(24)8-5-9-22(20)25/h5-6,8-11,16,23,26H,2-4,7,12-15H2,1H3/b11-10+
InChIKeyGNBXGQSMVIHJJZ-ZHACJKMWSA-N
MW386.49 g/mol
LogP4.80
Rot. Bonds7

About (3E)-4-(2,6-difluorophenyl)-N-[1-(5-morpholin-4-ylcyclohexa-1,5-dien-1-yl)propyl]buta-1,3-dien-2-amine

(3E)-4-(2,6-difluorophenyl)-N-[1-(5-morpholin-4-ylcyclohexa-1,5-dien-1-yl)propyl]buta-1,3-dien-2-amine (PubChem CID 142190208) has the molecular formula C23H28F2N2O and a molecular weight of 386.49 g/mol. Its IUPAC name is (3E)-4-(2,6-difluorophenyl)-N-[1-(5-morpholin-4-ylcyclohexa-1,5-dien-1-yl)propyl]buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-4-(2,6-difluorophenyl)-N-[1-(5-morpholin-4-ylcyclohexa-1,5-dien-1-yl)propyl]buta-1,3-dien-2-amine
PubChem CID142190208
Molecular FormulaC23H28F2N2O
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(3E)-4-(2,6-difluorophenyl)-N-[1-(5-morpholin-4-ylcyclohexa-1,5-dien-1-yl)propyl]buta-1,3-dien-2-amine
SMILESC=C(/C=C/c1c(F)cccc1F)NC(CC)C1=CCCC(N2CCOCC2)=C1
InChIInChI=1S/C23H28F2N2O/c1-3-23(18-6-4-7-19(16-18)27-12-14-28-15-13-27)26-17(2)10-11-20-21(24)8-5-9-22(20)25/h5-6,8-11,16,23,26H,2-4,7,12-15H2,1H3/b11-10+
InChIKeyGNBXGQSMVIHJJZ-ZHACJKMWSA-N
XLogP4.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-(2,6-difluorophenyl)-N-[1-(5-morpholin-4-ylcyclohexa-1,5-dien-1-yl)propyl]buta-1,3-dien-2-amine?
The IUPAC name of (3E)-4-(2,6-difluorophenyl)-N-[1-(5-morpholin-4-ylcyclohexa-1,5-dien-1-yl)propyl]buta-1,3-dien-2-amine (CID 142190208) is (3E)-4-(2,6-difluorophenyl)-N-[1-(5-morpholin-4-ylcyclohexa-1,5-dien-1-yl)propyl]buta-1,3-dien-2-amine.
What is the SMILES notation for (3E)-4-(2,6-difluorophenyl)-N-[1-(5-morpholin-4-ylcyclohexa-1,5-dien-1-yl)propyl]buta-1,3-dien-2-amine?
The canonical SMILES for (3E)-4-(2,6-difluorophenyl)-N-[1-(5-morpholin-4-ylcyclohexa-1,5-dien-1-yl)propyl]buta-1,3-dien-2-amine is C=C(/C=C/c1c(F)cccc1F)NC(CC)C1=CCCC(N2CCOCC2)=C1.
What is the InChIKey of (3E)-4-(2,6-difluorophenyl)-N-[1-(5-morpholin-4-ylcyclohexa-1,5-dien-1-yl)propyl]buta-1,3-dien-2-amine?
The InChIKey is GNBXGQSMVIHJJZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H28F2N2O/c1-3-23(18-6-4-7-19(16-18)27-12-14-28-15-13-27)26-17(2)10-11-20-21(24)8-5-9-22(20)25/h5-6,8-11,16,23,26H,2-4,7,12-15H2,1H3/b11-10+.
What are the key properties of (3E)-4-(2,6-difluorophenyl)-N-[1-(5-morpholin-4-ylcyclohexa-1,5-dien-1-yl)propyl]buta-1,3-dien-2-amine?
(3E)-4-(2,6-difluorophenyl)-N-[1-(5-morpholin-4-ylcyclohexa-1,5-dien-1-yl)propyl]buta-1,3-dien-2-amine has a molecular weight of 386.49 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(2,6-difluorophenyl)-N-[1-(5-morpholin-4-ylcyclohexa-1,5-dien-1-yl)propyl]buta-1,3-dien-2-amine is sourced from PubChem (CID 142190208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).