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

C25H28N4O — CID 41077843

IUPACN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1C
InChIInChI=1S/C25H28N4O/c1-18-7-8-21(17-19(18)2)25(30)26-22-11-9-20(10-12-22)23-13-14-24(28-27-23)29-15-5-3-4-6-16-29/h7-14,17H,3-6,15-16H2,1-2H3,(H,26,30)
InChIKeyZTADDRBSNXWUCF-UHFFFAOYSA-N
MW400.53 g/mol
LogP5.39
Rot. Bonds4

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

N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3,4-dimethylbenzamide (PubChem CID 41077843) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3,4-dimethylbenzamide
PubChem CID41077843
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1C
InChIInChI=1S/C25H28N4O/c1-18-7-8-21(17-19(18)2)25(30)26-22-11-9-20(10-12-22)23-13-14-24(28-27-23)29-15-5-3-4-6-16-29/h7-14,17H,3-6,15-16H2,1-2H3,(H,26,30)
InChIKeyZTADDRBSNXWUCF-UHFFFAOYSA-N
XLogP5.39
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-4-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide
CID 53098734
3-methyl-N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 8670441
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-tert-butylbenzamide
CID 43992152
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide
CID 43992160
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 8670425
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 7593475
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 41089324
1-(4-methylphenyl)-3-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992694
2-(3,4-dimethylphenoxy)-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 43992474
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide
CID 43991324
N-(4-methoxyphenyl)-3-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide
CID 50816225
1-(2,4-dimethylphenyl)-3-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992699

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3,4-dimethylbenzamide (CID 41077843) is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1C.
What is the InChIKey of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3,4-dimethylbenzamide?
The InChIKey is ZTADDRBSNXWUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-18-7-8-21(17-19(18)2)25(30)26-22-11-9-20(10-12-22)23-13-14-24(28-27-23)29-15-5-3-4-6-16-29/h7-14,17H,3-6,15-16H2,1-2H3,(H,26,30).
What are the key properties of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3,4-dimethylbenzamide?
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3,4-dimethylbenzamide has a molecular weight of 400.53 g/mol, XLogP of 5.39, 4 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]-3,4-dimethylbenzamide is sourced from PubChem (CID 41077843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).