N-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

C21H32N4O2+2 — CID 8993924

IUPACN-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cc(C[NH+]2CC[NH+](CC(=O)Nc3ccc(C(C)(C)C)cc3)CC2)no1
InChIInChI=1S/C21H30N4O2/c1-16-13-19(23-27-16)14-24-9-11-25(12-10-24)15-20(26)22-18-7-5-17(6-8-18)21(2,3)4/h5-8,13H,9-12,14-15H2,1-4H3,(H,22,26)/p+2
InChIKeyVCCCLBDKXCCJJS-UHFFFAOYSA-P
MW372.51 g/mol
LogP0.20
Rot. Bonds5

About N-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8993924) has the molecular formula C21H32N4O2+2 and a molecular weight of 372.51 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8993924
Molecular FormulaC21H32N4O2+2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC NameN-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1cc(C[NH+]2CC[NH+](CC(=O)Nc3ccc(C(C)(C)C)cc3)CC2)no1
InChIInChI=1S/C21H30N4O2/c1-16-13-19(23-27-16)14-24-9-11-25(12-10-24)15-20(26)22-18-7-5-17(6-8-18)21(2,3)4/h5-8,13H,9-12,14-15H2,1-4H3,(H,22,26)/p+2
InChIKeyVCCCLBDKXCCJJS-UHFFFAOYSA-P
XLogP0.20
TPSA64.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 8993872
N-[4-[(2S)-butan-2-yl]phenyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8993891
N-dibenzofuran-2-yl-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8994075
N-(4-chloro-2-fluorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8993995
N-(2-ethoxyphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8993957
2-(4-acetylpiperazin-1-ium-1-yl)-N-(4-tert-butylphenyl)acetamide
CID 8904245
N-[(2-fluorophenyl)methyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8994410
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8994010
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8994254
(2R)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 8994151
N-(1-adamantylmethyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8994308
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742170

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8993924) is N-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1cc(C[NH+]2CC[NH+](CC(=O)Nc3ccc(C(C)(C)C)cc3)CC2)no1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is VCCCLBDKXCCJJS-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H30N4O2/c1-16-13-19(23-27-16)14-24-9-11-25(12-10-24)15-20(26)22-18-7-5-17(6-8-18)21(2,3)4/h5-8,13H,9-12,14-15H2,1-4H3,(H,22,26)/p+2.
What are the key properties of N-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 372.51 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8993924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).