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

C22H36N4O+2 — CID 9300692

IUPACN-[(2R)-2-cyano-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@@](C)(C#N)C(C)C)CC2)cc1
InChIInChI=1S/C22H34N4O/c1-17(2)20-8-6-19(7-9-20)14-25-10-12-26(13-11-25)15-21(27)24-22(5,16-23)18(3)4/h6-9,17-18H,10-15H2,1-5H3,(H,24,27)/p+2/t22-/m0/s1
InChIKeyBXJUSZCTKBOXHA-QFIPXVFZSA-P
MW372.56 g/mol
LogP0.15
Rot. Bonds7

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

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9300692) has the molecular formula C22H36N4O+2 and a molecular weight of 372.56 g/mol. Its IUPAC name is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9300692
Molecular FormulaC22H36N4O+2
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC NameN-[(2R)-2-cyano-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@@](C)(C#N)C(C)C)CC2)cc1
InChIInChI=1S/C22H34N4O/c1-17(2)20-8-6-19(7-9-20)14-25-10-12-26(13-11-25)15-21(27)24-22(5,16-23)18(3)4/h6-9,17-18H,10-15H2,1-5H3,(H,24,27)/p+2/t22-/m0/s1
InChIKeyBXJUSZCTKBOXHA-QFIPXVFZSA-P
XLogP0.15
TPSA61.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

N-(2-methylpropyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9300679
N-[(2S)-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8710472
N-[(1S)-1-cyclopropylethyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8616885
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 9260284
N-methyl-4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzamide
CID 8616489
N-tert-butyl-2-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9173781
2-[2-chloro-5-(hydroxymethyl)anilino]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 95292352
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8531585
N-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9213693
2-(4-bromophenyl)sulfanyl-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2669494
2-[4-(aminomethyl)phenoxy]-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 106484798
(2R)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9300435

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9300692) is N-[(2R)-2-cyano-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-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-[(2R)-2-cyano-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@@](C)(C#N)C(C)C)CC2)cc1.
What is the InChIKey of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is BXJUSZCTKBOXHA-QFIPXVFZSA-P. The full InChI is InChI=1S/C22H34N4O/c1-17(2)20-8-6-19(7-9-20)14-25-10-12-26(13-11-25)15-21(27)24-22(5,16-23)18(3)4/h6-9,17-18H,10-15H2,1-5H3,(H,24,27)/p+2/t22-/m0/s1.
What are the key properties of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 372.56 g/mol, XLogP of 0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9300692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).