(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

C21H33N5O+2 — CID 8596463

IUPAC(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1ccccc1C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2c(C)nn(C)c2C)CC1
InChIInChI=1S/C21H31N5O/c1-15-8-6-7-9-19(15)14-25-10-12-26(13-11-25)18(4)21(27)22-20-16(2)23-24(5)17(20)3/h6-9,18H,10-14H2,1-5H3,(H,22,27)/p+2/t18-/m1/s1
InChIKeyTUPUELKHXZOLGH-GOSISDBHSA-P
MW371.53 g/mol
LogP-0.34
Rot. Bonds5

About (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 8596463) has the molecular formula C21H33N5O+2 and a molecular weight of 371.53 g/mol. Its IUPAC name is (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID8596463
Molecular FormulaC21H33N5O+2
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1ccccc1C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2c(C)nn(C)c2C)CC1
InChIInChI=1S/C21H31N5O/c1-15-8-6-7-9-19(15)14-25-10-12-26(13-11-25)18(4)21(27)22-20-16(2)23-24(5)17(20)3/h6-9,18H,10-14H2,1-5H3,(H,22,27)/p+2/t18-/m1/s1
InChIKeyTUPUELKHXZOLGH-GOSISDBHSA-P
XLogP-0.34
TPSA55.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-cyclopentyl-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9257102
(2R)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8754342
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenyl)acetate
CID 8935155
(2S)-2-(3-oxopiperazin-1-ium-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8549299
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-methylbenzoate
CID 8649378
N-(2,3-dimethylphenyl)-2-[4-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8694729
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-ethylpiperazine-1,4-diium-1-yl)propanamide
CID 2392942
N-(2-ethylphenyl)-2-[4-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperazin-1-yl]acetamide
CID 8795402
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651975
2-amino-3-phenyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 61252081
2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9127902
2-(4-phenylpiperazin-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 17395059

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 8596463) is (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1ccccc1C[NH+]1CC[NH+]([C@H](C)C(=O)Nc2c(C)nn(C)c2C)CC1.
What is the InChIKey of (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is TUPUELKHXZOLGH-GOSISDBHSA-P. The full InChI is InChI=1S/C21H31N5O/c1-15-8-6-7-9-19(15)14-25-10-12-26(13-11-25)18(4)21(27)22-20-16(2)23-24(5)17(20)3/h6-9,18H,10-14H2,1-5H3,(H,22,27)/p+2/t18-/m1/s1.
What are the key properties of (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 371.53 g/mol, XLogP of -0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 8596463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).