3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

C23H24F2N4O3 — CID 67492171

IUPAC3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCOC(=O)Nc1cccc(Cn2nc(-c3ccc(F)cc3F)ccc2=O)c1
InChIInChI=1S/C23H24F2N4O3/c1-28(2)11-4-12-32-23(31)26-18-6-3-5-16(13-18)15-29-22(30)10-9-21(27-29)19-8-7-17(24)14-20(19)25/h3,5-10,13-14H,4,11-12,15H2,1-2H3,(H,26,31)
InChIKeyLUXQGVCIWQKTBX-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.74
Rot. Bonds8

About 3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 67492171) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID67492171
Molecular FormulaC23H24F2N4O3
Molecular Weight442.47 g/mol
Exact Mass442.18
IUPAC Name3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCOC(=O)Nc1cccc(Cn2nc(-c3ccc(F)cc3F)ccc2=O)c1
InChIInChI=1S/C23H24F2N4O3/c1-28(2)11-4-12-32-23(31)26-18-6-3-5-16(13-18)15-29-22(30)10-9-21(27-29)19-8-7-17(24)14-20(19)25/h3,5-10,13-14H,4,11-12,15H2,1-2H3,(H,26,31)
InChIKeyLUXQGVCIWQKTBX-UHFFFAOYSA-N
XLogP3.74
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59849659
3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 16747499
3-(dimethylamino)propyl 2-[3-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate
CID 158499857
ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406821
3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
CID 59849672
ethyl N-[3-[[3-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406722
1-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-3-[3-(dimethylamino)propyl]urea
CID 59849767
N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
CID 158003920
ethyl N-[3-[[3-[4-(2-aminoethoxy)-3,5-difluorophenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25128243
ethyl N-[3-[[3-[3,5-difluoro-4-(4-hydroxybutoxy)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25127595
3-(dimethylamino)propyl N-[3-[[5-(3-fluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
CID 16734733
[3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid
CID 67419357

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 67492171) is 3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CN(C)CCCOC(=O)Nc1cccc(Cn2nc(-c3ccc(F)cc3F)ccc2=O)c1.
What is the InChIKey of 3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is LUXQGVCIWQKTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-28(2)11-4-12-32-23(31)26-18-6-3-5-16(13-18)15-29-22(30)10-9-21(27-29)19-8-7-17(24)14-20(19)25/h3,5-10,13-14H,4,11-12,15H2,1-2H3,(H,26,31).
What are the key properties of 3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 442.47 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 67492171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).