N-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C21H37N3O+2 — CID 8710472

IUPACN-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC(C)c1ccc(C[NH+]2CC[NH+](CC(=O)N[C@@H](C)C(C)C)CC2)cc1
InChIInChI=1S/C21H35N3O/c1-16(2)18(5)22-21(25)15-24-12-10-23(11-13-24)14-19-6-8-20(9-7-19)17(3)4/h6-9,16-18H,10-15H2,1-5H3,(H,22,25)/p+2/t18-/m0/s1
InChIKeyYAJNYPKCBUXIBU-SFHVURJKSA-P
MW347.55 g/mol
LogP0.25
Rot. Bonds7

About N-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8710472) has the molecular formula C21H37N3O+2 and a molecular weight of 347.55 g/mol. Its IUPAC name is N-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8710472
Molecular FormulaC21H37N3O+2
Molecular Weight347.55 g/mol
Exact Mass347.29
IUPAC NameN-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCC(C)c1ccc(C[NH+]2CC[NH+](CC(=O)N[C@@H](C)C(C)C)CC2)cc1
InChIInChI=1S/C21H35N3O/c1-16(2)18(5)22-21(25)15-24-12-10-23(11-13-24)14-19-6-8-20(9-7-19)17(3)4/h6-9,16-18H,10-15H2,1-5H3,(H,22,25)/p+2/t18-/m0/s1
InChIKeyYAJNYPKCBUXIBU-SFHVURJKSA-P
XLogP0.25
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8616885
N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9300679
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8546633
N-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide
CID 8616489
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9300692
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9389903
N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130139
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8531585
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8711842
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 8902485
N-[(2R)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide
CID 8710475
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9389866

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 8710472) is N-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is CC(C)c1ccc(C[NH+]2CC[NH+](CC(=O)N[C@@H](C)C(C)C)CC2)cc1.
What is the InChIKey of N-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is YAJNYPKCBUXIBU-SFHVURJKSA-P. The full InChI is InChI=1S/C21H35N3O/c1-16(2)18(5)22-21(25)15-24-12-10-23(11-13-24)14-19-6-8-20(9-7-19)17(3)4/h6-9,16-18H,10-15H2,1-5H3,(H,22,25)/p+2/t18-/m0/s1.
What are the key properties of N-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 347.55 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8710472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).