N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide

C29H28N4O — CID 43992160

IUPACN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide
SMILESO=C(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H28N4O/c34-29(25-12-10-23(11-13-25)22-8-4-3-5-9-22)30-26-16-14-24(15-17-26)27-18-19-28(32-31-27)33-20-6-1-2-7-21-33/h3-5,8-19H,1-2,6-7,20-21H2,(H,30,34)
InChIKeyKGKSFFPAZUJQAP-UHFFFAOYSA-N
MW448.57 g/mol
LogP6.44
Rot. Bonds5

About N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide

N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide (PubChem CID 43992160) has the molecular formula C29H28N4O and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide
PubChem CID43992160
Molecular FormulaC29H28N4O
Molecular Weight448.57 g/mol
Exact Mass448.23
IUPAC NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide
SMILESO=C(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H28N4O/c34-29(25-12-10-23(11-13-25)22-8-4-3-5-9-22)30-26-16-14-24(15-17-26)27-18-19-28(32-31-27)33-20-6-1-2-7-21-33/h3-5,8-19H,1-2,6-7,20-21H2,(H,30,34)
InChIKeyKGKSFFPAZUJQAP-UHFFFAOYSA-N
XLogP6.44
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 8670425
N-(4-methylphenyl)-4-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide
CID 53098734
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-tert-butylbenzamide
CID 43992152
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 41089324
1-phenyl-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992543
2-benzoyl-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 121046314
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3,4-dimethylbenzamide
CID 41077843
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide
CID 43991324
3-methyl-N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 8670441
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 7593475
2-fluoro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 7593284
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 41089339

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide?
The IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide (CID 43992160) is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide?
The canonical SMILES for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide is O=C(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide?
The InChIKey is KGKSFFPAZUJQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O/c34-29(25-12-10-23(11-13-25)22-8-4-3-5-9-22)30-26-16-14-24(15-17-26)27-18-19-28(32-31-27)33-20-6-1-2-7-21-33/h3-5,8-19H,1-2,6-7,20-21H2,(H,30,34).
What are the key properties of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide?
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide has a molecular weight of 448.57 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide is sourced from PubChem (CID 43992160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).