(2E,3E)-N-[(3,4-difluorophenyl)methyl]-5-(dipropylamino)-2-ethylidene-4-hydroxyhexa-3,5-dienamide

C21H28F2N2O2 — CID 143279587

IUPAC(2E,3E)-N-[(3,4-difluorophenyl)methyl]-5-(dipropylamino)-2-ethylidene-4-hydroxyhexa-3,5-dienamide
SMILESC=C(/C(O)=C\C(=C/C)C(=O)NCc1ccc(F)c(F)c1)N(CCC)CCC
InChIInChI=1S/C21H28F2N2O2/c1-5-10-25(11-6-2)15(4)20(26)13-17(7-3)21(27)24-14-16-8-9-18(22)19(23)12-16/h7-9,12-13,26H,4-6,10-11,14H2,1-3H3,(H,24,27)/b17-7+,20-13+
InChIKeyCBYQIGHHPUEQKD-BZSBEMSNSA-N
MW378.46 g/mol
LogP4.60
Rot. Bonds10

About (2E,3E)-N-[(3,4-difluorophenyl)methyl]-5-(dipropylamino)-2-ethylidene-4-hydroxyhexa-3,5-dienamide

(2E,3E)-N-[(3,4-difluorophenyl)methyl]-5-(dipropylamino)-2-ethylidene-4-hydroxyhexa-3,5-dienamide (PubChem CID 143279587) has the molecular formula C21H28F2N2O2 and a molecular weight of 378.46 g/mol. Its IUPAC name is (2E,3E)-N-[(3,4-difluorophenyl)methyl]-5-(dipropylamino)-2-ethylidene-4-hydroxyhexa-3,5-dienamide.

Molecular Properties

Compound Name(2E,3E)-N-[(3,4-difluorophenyl)methyl]-5-(dipropylamino)-2-ethylidene-4-hydroxyhexa-3,5-dienamide
PubChem CID143279587
Molecular FormulaC21H28F2N2O2
Molecular Weight378.46 g/mol
Exact Mass378.21
IUPAC Name(2E,3E)-N-[(3,4-difluorophenyl)methyl]-5-(dipropylamino)-2-ethylidene-4-hydroxyhexa-3,5-dienamide
SMILESC=C(/C(O)=C\C(=C/C)C(=O)NCc1ccc(F)c(F)c1)N(CCC)CCC
InChIInChI=1S/C21H28F2N2O2/c1-5-10-25(11-6-2)15(4)20(26)13-17(7-3)21(27)24-14-16-8-9-18(22)19(23)12-16/h7-9,12-13,26H,4-6,10-11,14H2,1-3H3,(H,24,27)/b17-7+,20-13+
InChIKeyCBYQIGHHPUEQKD-BZSBEMSNSA-N
XLogP4.60
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 54733174
N-cycloheptyl-5-fluoro-1-[(4-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carboxamide
CID 162658812
N-cycloheptyl-1-[(4-fluorophenyl)methyl]-6-methyl-2-oxopyridine-3-carboxamide
CID 162662575
N-(2-fluorobenzyl)-2-hydroxy-N-(2-hydroxyethyl)-4,6-dimethylnicotinamide
CID 70732949
N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 72049396
N-butyl-N-(2-fluorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
CID 46982749
N-(sec-butyl)-N-(2-fluorobenzyl)-2-hydroxynicotinamide
CID 50948087
5-acetyl-N-butyl-N-(2-fluorobenzyl)-2-hydroxy-6-methylnicotinamide
CID 50955743
N-[1-(2,4-difluorophenyl)propyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 72130089
1-butyl-N-[(4-fluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 10110580
1-butyl-N-[(2,6-difluorophenyl)methyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 23587740
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 51126544

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-N-[(3,4-difluorophenyl)methyl]-5-(dipropylamino)-2-ethylidene-4-hydroxyhexa-3,5-dienamide?
The IUPAC name of (2E,3E)-N-[(3,4-difluorophenyl)methyl]-5-(dipropylamino)-2-ethylidene-4-hydroxyhexa-3,5-dienamide (CID 143279587) is (2E,3E)-N-[(3,4-difluorophenyl)methyl]-5-(dipropylamino)-2-ethylidene-4-hydroxyhexa-3,5-dienamide.
What is the SMILES notation for (2E,3E)-N-[(3,4-difluorophenyl)methyl]-5-(dipropylamino)-2-ethylidene-4-hydroxyhexa-3,5-dienamide?
The canonical SMILES for (2E,3E)-N-[(3,4-difluorophenyl)methyl]-5-(dipropylamino)-2-ethylidene-4-hydroxyhexa-3,5-dienamide is C=C(/C(O)=C\C(=C/C)C(=O)NCc1ccc(F)c(F)c1)N(CCC)CCC.
What is the InChIKey of (2E,3E)-N-[(3,4-difluorophenyl)methyl]-5-(dipropylamino)-2-ethylidene-4-hydroxyhexa-3,5-dienamide?
The InChIKey is CBYQIGHHPUEQKD-BZSBEMSNSA-N. The full InChI is InChI=1S/C21H28F2N2O2/c1-5-10-25(11-6-2)15(4)20(26)13-17(7-3)21(27)24-14-16-8-9-18(22)19(23)12-16/h7-9,12-13,26H,4-6,10-11,14H2,1-3H3,(H,24,27)/b17-7+,20-13+.
What are the key properties of (2E,3E)-N-[(3,4-difluorophenyl)methyl]-5-(dipropylamino)-2-ethylidene-4-hydroxyhexa-3,5-dienamide?
(2E,3E)-N-[(3,4-difluorophenyl)methyl]-5-(dipropylamino)-2-ethylidene-4-hydroxyhexa-3,5-dienamide has a molecular weight of 378.46 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-N-[(3,4-difluorophenyl)methyl]-5-(dipropylamino)-2-ethylidene-4-hydroxyhexa-3,5-dienamide is sourced from PubChem (CID 143279587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).