4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide

C24H33N4O2+ — CID 9226273

IUPAC4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1
InChIInChI=1S/C24H32N4O2/c1-24(2,3)21-6-4-20(5-7-21)23(30)26-13-10-22(29)28-16-14-27(15-17-28)18-19-8-11-25-12-9-19/h4-9,11-12H,10,13-18H2,1-3H3,(H,26,30)/p+1
InChIKeyOMPWZJPJVUZTSQ-UHFFFAOYSA-O
MW409.55 g/mol
LogP1.43
Rot. Bonds6

About 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide

4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide (PubChem CID 9226273) has the molecular formula C24H33N4O2+ and a molecular weight of 409.55 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide
PubChem CID9226273
Molecular FormulaC24H33N4O2+
Molecular Weight409.55 g/mol
Exact Mass409.26
IUPAC Name4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1
InChIInChI=1S/C24H32N4O2/c1-24(2,3)21-6-4-20(5-7-21)23(30)26-13-10-22(29)28-16-14-27(15-17-28)18-19-8-11-25-12-9-19/h4-9,11-12H,10,13-18H2,1-3H3,(H,26,30)/p+1
InChIKeyOMPWZJPJVUZTSQ-UHFFFAOYSA-O
XLogP1.43
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 7964230
(E)-3-(4-methoxyphenyl)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]prop-2-enamide
CID 9226275
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]piperidine-4-carboxylic acid
CID 119349224
N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride
CID 119423345
N-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxopropyl]-2-chlorobenzamide
CID 7964636
4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 9181013
N-[4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butyl]adamantane-1-carboxamide
CID 9226701
2-chloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
CID 9226247
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide
CID 9296439
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 55854236
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-N-phenylpiperidine-4-carboxamide
CID 41499358
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide
CID 2420335

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide (CID 9226273) is 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide is CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CC[NH+](Cc3ccncc3)CC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide?
The InChIKey is OMPWZJPJVUZTSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32N4O2/c1-24(2,3)21-6-4-20(5-7-21)23(30)26-13-10-22(29)28-16-14-27(15-17-28)18-19-8-11-25-12-9-19/h4-9,11-12H,10,13-18H2,1-3H3,(H,26,30)/p+1.
What are the key properties of 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide?
4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide has a molecular weight of 409.55 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]benzamide is sourced from PubChem (CID 9226273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).