N-[1-(4-tert-butylphenyl)piperidin-4-yl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide

C26H30N4O3 — CID 86873553

IUPACN-[1-(4-tert-butylphenyl)piperidin-4-yl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide
SMILESCC(C)(C)c1ccc(N2CCC(NC(=O)c3cccc(-n4[nH]c(=O)ccc4=O)c3)CC2)cc1
InChIInChI=1S/C26H30N4O3/c1-26(2,3)19-7-9-21(10-8-19)29-15-13-20(14-16-29)27-25(33)18-5-4-6-22(17-18)30-24(32)12-11-23(31)28-30/h4-12,17,20H,13-16H2,1-3H3,(H,27,33)(H,28,31)
InChIKeyVRAWPSCRWPBCBB-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.22
Rot. Bonds4

About N-[1-(4-tert-butylphenyl)piperidin-4-yl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide

N-[1-(4-tert-butylphenyl)piperidin-4-yl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide (PubChem CID 86873553) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)piperidin-4-yl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)piperidin-4-yl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide
PubChem CID86873553
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-[1-(4-tert-butylphenyl)piperidin-4-yl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide
SMILESCC(C)(C)c1ccc(N2CCC(NC(=O)c3cccc(-n4[nH]c(=O)ccc4=O)c3)CC2)cc1
InChIInChI=1S/C26H30N4O3/c1-26(2,3)19-7-9-21(10-8-19)29-15-13-20(14-16-29)27-25(33)18-5-4-6-22(17-18)30-24(32)12-11-23(31)28-30/h4-12,17,20H,13-16H2,1-3H3,(H,27,33)(H,28,31)
InChIKeyVRAWPSCRWPBCBB-UHFFFAOYSA-N
XLogP3.22
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[1-(4-tert-butylphenyl)piperidin-4-yl]benzamide
CID 119862941
N-[(1R)-1-cyclopropylethyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide
CID 97210915
3-methyl-N-(1-phenylpiperidin-4-yl)benzamide
CID 110735842
N-[1-(4-tert-butylphenyl)piperidin-4-yl]-2-hydroxy-2-methylpropanamide
CID 99834501
3-tert-butyl-N-cyclopropylbenzamide
CID 59732225
2-amino-N-[1-(4-tert-butylphenyl)piperidin-4-yl]-2-methylpropanamide;dihydrochloride
CID 119862908
3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid
CID 11315436
N-cyclohexyl-3-piperazin-1-ylbenzamide
CID 28748940
4-tert-butyl-N-[1-(3-methylbenzoyl)piperidin-4-yl]benzamide
CID 108554160
3-[(4-tert-butylbenzoyl)amino]-N-cyclopropylbenzamide
CID 26110808
N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-3-methoxybenzamide
CID 108550355
N-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-3-methylbenzamide
CID 108561824

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)piperidin-4-yl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)piperidin-4-yl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide (CID 86873553) is N-[1-(4-tert-butylphenyl)piperidin-4-yl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)piperidin-4-yl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)piperidin-4-yl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide is CC(C)(C)c1ccc(N2CCC(NC(=O)c3cccc(-n4[nH]c(=O)ccc4=O)c3)CC2)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)piperidin-4-yl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide?
The InChIKey is VRAWPSCRWPBCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-26(2,3)19-7-9-21(10-8-19)29-15-13-20(14-16-29)27-25(33)18-5-4-6-22(17-18)30-24(32)12-11-23(31)28-30/h4-12,17,20H,13-16H2,1-3H3,(H,27,33)(H,28,31).
What are the key properties of N-[1-(4-tert-butylphenyl)piperidin-4-yl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide?
N-[1-(4-tert-butylphenyl)piperidin-4-yl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide has a molecular weight of 446.55 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)piperidin-4-yl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide is sourced from PubChem (CID 86873553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).