4-tert-butyl-N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]benzamide

C22H31N4O3+ — CID 167997003

IUPAC4-tert-butyl-N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]benzamide
SMILESCN1C(=O)C(N2CCC(NC(=O)c3ccc(C(C)(C)C)cc3)CC2)C=[N+](C)C1=O
InChIInChI=1S/C22H30N4O3/c1-22(2,3)16-8-6-15(7-9-16)19(27)23-17-10-12-26(13-11-17)18-14-24(4)21(29)25(5)20(18)28/h6-9,14,17-18H,10-13H2,1-5H3/p+1
InChIKeySYRYVCLGRPRXOI-UHFFFAOYSA-O
MW399.52 g/mol
LogP1.85
Rot. Bonds3

About 4-tert-butyl-N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]benzamide

4-tert-butyl-N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]benzamide (PubChem CID 167997003) has the molecular formula C22H31N4O3+ and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]benzamide
PubChem CID167997003
Molecular FormulaC22H31N4O3+
Molecular Weight399.52 g/mol
Exact Mass399.24
IUPAC Name4-tert-butyl-N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]benzamide
SMILESCN1C(=O)C(N2CCC(NC(=O)c3ccc(C(C)(C)C)cc3)CC2)C=[N+](C)C1=O
InChIInChI=1S/C22H30N4O3/c1-22(2,3)16-8-6-15(7-9-16)19(27)23-17-10-12-26(13-11-17)18-14-24(4)21(29)25(5)20(18)28/h6-9,14,17-18H,10-13H2,1-5H3/p+1
InChIKeySYRYVCLGRPRXOI-UHFFFAOYSA-O
XLogP1.85
TPSA72.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-3-fluoropyridine-4-carboxamide
CID 167997054
N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-6-methoxy-1H-indole-2-carboxamide
CID 167997146
4-tert-butyl-N-(4-oxocyclohexyl)benzamide
CID 43652861
4-tert-butyl-N-[1-(2,2-dichloroacetyl)piperidin-4-yl]benzamide
CID 108561404
4-tert-butyl-N-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]benzamide
CID 108561415
4-[(4-tert-butylbenzoyl)amino]-N-propan-2-ylpiperidine-1-carboxamide
CID 110822345
4-bromo-N-[1-(4-tert-butylbenzoyl)piperidin-4-yl]benzamide
CID 108550518
4-[(4-tert-butylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 119229777
N-(1-tert-butylpiperidin-4-yl)-4-(2,2-dimethylpropanoyl)benzamide
CID 170668441
4-tert-butyl-N-[1-(3-methylbenzoyl)piperidin-4-yl]benzamide
CID 108554160
N-(1-cyclopropylpiperidin-4-yl)-4-iodobenzamide
CID 60730497
N-(1-tert-butylpiperidin-4-yl)benzamide
CID 61036493

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]benzamide (CID 167997003) is 4-tert-butyl-N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]benzamide is CN1C(=O)C(N2CCC(NC(=O)c3ccc(C(C)(C)C)cc3)CC2)C=[N+](C)C1=O.
What is the InChIKey of 4-tert-butyl-N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]benzamide?
The InChIKey is SYRYVCLGRPRXOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30N4O3/c1-22(2,3)16-8-6-15(7-9-16)19(27)23-17-10-12-26(13-11-17)18-14-24(4)21(29)25(5)20(18)28/h6-9,14,17-18H,10-13H2,1-5H3/p+1.
What are the key properties of 4-tert-butyl-N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]benzamide?
4-tert-butyl-N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]benzamide has a molecular weight of 399.52 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 167997003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).