N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide

C23H34N8O — CID 111367151

IUPACN'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)N2CCN(CC(=O)N3CCCC3)CC2)n1C
InChIInChI=1S/C23H34N8O/c1-19-26-27-21(28(19)2)17-25-23(24-16-20-8-4-3-5-9-20)31-14-12-29(13-15-31)18-22(32)30-10-6-7-11-30/h3-5,8-9H,6-7,10-18H2,1-2H3,(H,24,25)
InChIKeyMFXGBXKPFGEYJT-UHFFFAOYSA-N
MW438.58 g/mol
LogP1.01
Rot. Bonds6

About N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide

N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide (PubChem CID 111367151) has the molecular formula C23H34N8O and a molecular weight of 438.58 g/mol. Its IUPAC name is N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
PubChem CID111367151
Molecular FormulaC23H34N8O
Molecular Weight438.58 g/mol
Exact Mass438.29
IUPAC NameN'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
SMILESCc1nnc(CN/C(=N\Cc2ccccc2)N2CCN(CC(=O)N3CCCC3)CC2)n1C
InChIInChI=1S/C23H34N8O/c1-19-26-27-21(28(19)2)17-25-23(24-16-20-8-4-3-5-9-20)31-14-12-29(13-15-31)18-22(32)30-10-6-7-11-30/h3-5,8-9H,6-7,10-18H2,1-2H3,(H,24,25)
InChIKeyMFXGBXKPFGEYJT-UHFFFAOYSA-N
XLogP1.01
TPSA81.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959876
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 111419855
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367048
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 111419689
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145821
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3,5-dimethylpiperidine-1-carboximidamide
CID 111154507
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376451
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732982
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290013
N',3-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724974
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111746741
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367068

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
The IUPAC name of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide (CID 111367151) is N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide is Cc1nnc(CN/C(=N\Cc2ccccc2)N2CCN(CC(=O)N3CCCC3)CC2)n1C.
What is the InChIKey of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
The InChIKey is MFXGBXKPFGEYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O/c1-19-26-27-21(28(19)2)17-25-23(24-16-20-8-4-3-5-9-20)31-14-12-29(13-15-31)18-22(32)30-10-6-7-11-30/h3-5,8-9H,6-7,10-18H2,1-2H3,(H,24,25).
What are the key properties of N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide?
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide has a molecular weight of 438.58 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111367151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).