3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

C23H25ClN4O3 — CID 16747499

IUPAC3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCOC(=O)Nc1cccc(Cn2nc(-c3cccc(Cl)c3)ccc2=O)c1
InChIInChI=1S/C23H25ClN4O3/c1-27(2)12-5-13-31-23(30)25-20-9-3-6-17(14-20)16-28-22(29)11-10-21(26-28)18-7-4-8-19(24)15-18/h3-4,6-11,14-15H,5,12-13,16H2,1-2H3,(H,25,30)
InChIKeyHXSSIPRHLAJAHJ-UHFFFAOYSA-N
MW440.93 g/mol
LogP4.11
Rot. Bonds8

About 3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 16747499) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is 3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID16747499
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCOC(=O)Nc1cccc(Cn2nc(-c3cccc(Cl)c3)ccc2=O)c1
InChIInChI=1S/C23H25ClN4O3/c1-27(2)12-5-13-31-23(30)25-20-9-3-6-17(14-20)16-28-22(29)11-10-21(26-28)18-7-4-8-19(24)15-18/h3-4,6-11,14-15H,5,12-13,16H2,1-2H3,(H,25,30)
InChIKeyHXSSIPRHLAJAHJ-UHFFFAOYSA-N
XLogP4.11
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 16747499) is 3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CN(C)CCCOC(=O)Nc1cccc(Cn2nc(-c3cccc(Cl)c3)ccc2=O)c1.
What is the InChIKey of 3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is HXSSIPRHLAJAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-27(2)12-5-13-31-23(30)25-20-9-3-6-17(14-20)16-28-22(29)11-10-21(26-28)18-7-4-8-19(24)15-18/h3-4,6-11,14-15H,5,12-13,16H2,1-2H3,(H,25,30).
What are the key properties of 3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 440.93 g/mol, XLogP of 4.11, 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-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 16747499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).