N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C20H36IN7O — CID 109436026

IUPACN'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCCCC1C)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C20H35N7O.HI/c1-17-8-4-6-10-25(17)11-7-5-9-22-20(21-2)26-12-13-27(19(28)16-26)18-14-23-24(3)15-18;/h14-15,17H,4-13,16H2,1-3H3,(H,21,22);1H
InChIKeyBJZIJTZQGUDMDO-UHFFFAOYSA-N
MW517.46 g/mol
LogP1.92
Rot. Bonds6

About N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109436026) has the molecular formula C20H36IN7O and a molecular weight of 517.46 g/mol. Its IUPAC name is N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
PubChem CID109436026
Molecular FormulaC20H36IN7O
Molecular Weight517.46 g/mol
Exact Mass517.20
IUPAC NameN'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCCN1CCCCC1C)N1CCN(c2cnn(C)c2)C(=O)C1.I
InChIInChI=1S/C20H35N7O.HI/c1-17-8-4-6-10-25(17)11-7-5-9-22-20(21-2)26-12-13-27(19(28)16-26)18-14-23-24(3)15-18;/h14-15,17H,4-13,16H2,1-3H3,(H,21,22);1H
InChIKeyBJZIJTZQGUDMDO-UHFFFAOYSA-N
XLogP1.92
TPSA69.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436029
N-hexyl-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435527
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
CID 109435905
N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436461
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N-cyclopentyl-3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]propanamide
CID 109432847
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(3-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
CID 109435417
N-cyclohexyl-2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]acetamide
CID 109436435
3-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109433270
N-[3-(dipropylamino)propyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433229
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436398

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109436026) is N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCCN1CCCCC1C)N1CCN(c2cnn(C)c2)C(=O)C1.I.
What is the InChIKey of N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
The InChIKey is BJZIJTZQGUDMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O.HI/c1-17-8-4-6-10-25(17)11-7-5-9-22-20(21-2)26-12-13-27(19(28)16-26)18-14-23-24(3)15-18;/h14-15,17H,4-13,16H2,1-3H3,(H,21,22);1H.
What are the key properties of N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109436026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).