4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide

C22H30N6O — CID 122334859

IUPAC4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)cc1
InChIInChI=1S/C22H30N6O/c1-18-6-8-19(9-7-18)23-22(29)28-16-14-27(15-17-28)21-11-10-20(24-25-21)26-12-4-2-3-5-13-26/h6-11H,2-5,12-17H2,1H3,(H,23,29)
InChIKeyOEJLLTYZSHXDJT-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.52
Rot. Bonds3

About 4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide

4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 122334859) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID122334859
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)cc1
InChIInChI=1S/C22H30N6O/c1-18-6-8-19(9-7-18)23-22(29)28-16-14-27(15-17-28)21-11-10-20(24-25-21)26-12-4-2-3-5-13-26/h6-11H,2-5,12-17H2,1H3,(H,23,29)
InChIKeyOEJLLTYZSHXDJT-UHFFFAOYSA-N
XLogP3.52
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334278
N-(3,5-dimethylphenyl)-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334290
N-(4-ethylphenyl)-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334280
4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 122336600
4-[6-(ethylamino)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 122350650
1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 4055899
N-(4-methylphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921370
1-(4-methylphenyl)-3-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992694
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
N-(1,3-benzodioxol-5-yl)-4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334562
N-(3-chlorophenyl)-4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334555
4-(5-methyl-2-pyridinyl)-N-phenylpiperazine-1-carboxamide
CID 59676624

Frequently Asked Questions

What is the IUPAC name of 4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide (CID 122334859) is 4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)cc1.
What is the InChIKey of 4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is OEJLLTYZSHXDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-18-6-8-19(9-7-18)23-22(29)28-16-14-27(15-17-28)21-11-10-20(24-25-21)26-12-4-2-3-5-13-26/h6-11H,2-5,12-17H2,1H3,(H,23,29).
What are the key properties of 4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide?
4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(azepan-1-yl)pyridazin-3-yl]-N-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 122334859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).