N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide

C23H22Cl2N4O — CID 43991326

IUPACN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide
SMILESO=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2N4O/c24-17-8-9-19(20(25)15-17)23(30)26-18-7-5-6-16(14-18)21-10-11-22(28-27-21)29-12-3-1-2-4-13-29/h5-11,14-15H,1-4,12-13H2,(H,26,30)
InChIKeySEBUQWJRWYQXHY-UHFFFAOYSA-N
MW441.36 g/mol
LogP6.08
Rot. Bonds4

About N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide

N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide (PubChem CID 43991326) has the molecular formula C23H22Cl2N4O and a molecular weight of 441.36 g/mol. Its IUPAC name is N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide
PubChem CID43991326
Molecular FormulaC23H22Cl2N4O
Molecular Weight441.36 g/mol
Exact Mass440.12
IUPAC NameN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide
SMILESO=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2N4O/c24-17-8-9-19(20(25)15-17)23(30)26-18-7-5-6-16(14-18)21-10-11-22(28-27-21)29-12-3-1-2-4-13-29/h5-11,14-15H,1-4,12-13H2,(H,26,30)
InChIKeySEBUQWJRWYQXHY-UHFFFAOYSA-N
XLogP6.08
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.36
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(2,5-dichlorophenyl)urea
CID 43991454
2-bromo-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 41077710
1-(5-chloro-2-methylphenyl)-3-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991851
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(5-chloro-2-methylphenyl)urea
CID 43991445
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea
CID 43991408
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-chlorophenoxy)acetamide
CID 41077765
1-(5-chloro-2-methylphenyl)-3-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43991715
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide
CID 43991324
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-(3,4-difluorophenyl)urea
CID 43991412
2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide
CID 41077615
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide
CID 7593249
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-bromobenzamide
CID 25301822

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide?
The IUPAC name of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide (CID 43991326) is N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide is O=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide?
The InChIKey is SEBUQWJRWYQXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O/c24-17-8-9-19(20(25)15-17)23(30)26-18-7-5-6-16(14-18)21-10-11-22(28-27-21)29-12-3-1-2-4-13-29/h5-11,14-15H,1-4,12-13H2,(H,26,30).
What are the key properties of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide?
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide has a molecular weight of 441.36 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 43991326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).