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

C27H32N4O — CID 43992152

IUPACN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1
InChIInChI=1S/C27H32N4O/c1-27(2,3)22-12-8-21(9-13-22)26(32)28-23-14-10-20(11-15-23)24-16-17-25(30-29-24)31-18-6-4-5-7-19-31/h8-17H,4-7,18-19H2,1-3H3,(H,28,32)
InChIKeyRVSMPWIPMMTARZ-UHFFFAOYSA-N
MW428.58 g/mol
LogP6.07
Rot. Bonds4

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

N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-tert-butylbenzamide (PubChem CID 43992152) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-tert-butylbenzamide
PubChem CID43992152
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1
InChIInChI=1S/C27H32N4O/c1-27(2,3)22-12-8-21(9-13-22)26(32)28-23-14-10-20(11-15-23)24-16-17-25(30-29-24)31-18-6-4-5-7-19-31/h8-17H,4-7,18-19H2,1-3H3,(H,28,32)
InChIKeyRVSMPWIPMMTARZ-UHFFFAOYSA-N
XLogP6.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 41089324
N-(4-methylphenyl)-4-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide
CID 53098734
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-(azepan-1-yl)pyridazin-3-yl]phenyl]-3,4-dimethylbenzamide
CID 41077843
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(4-tert-butylphenoxy)acetamide
CID 43992204
3-methyl-N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 8670441
1-(4-methylphenyl)-3-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992694
N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 41089285
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 7593475
N-(2-methylbutan-2-yl)-4-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide
CID 53035076
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-tert-butylbenzamide (CID 43992152) is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1.
What is the InChIKey of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-tert-butylbenzamide?
The InChIKey is RVSMPWIPMMTARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O/c1-27(2,3)22-12-8-21(9-13-22)26(32)28-23-14-10-20(11-15-23)24-16-17-25(30-29-24)31-18-6-4-5-7-19-31/h8-17H,4-7,18-19H2,1-3H3,(H,28,32).
What are the key properties of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-tert-butylbenzamide?
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-tert-butylbenzamide has a molecular weight of 428.58 g/mol, XLogP of 6.07, 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]-4-tert-butylbenzamide is sourced from PubChem (CID 43992152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).