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

C21H37N7O — CID 109436039

IUPACN'-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC(C(C)C)N1CCC(C)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H37N7O/c1-16(2)19(26-8-6-17(3)7-9-26)13-23-21(22-4)27-10-11-28(20(29)15-27)18-12-24-25(5)14-18/h12,14,16-17,19H,6-11,13,15H2,1-5H3,(H,22,23)
InChIKeyQWPVWRUXHHBUKQ-UHFFFAOYSA-N
MW403.58 g/mol
LogP1.40
Rot. Bonds5

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

N'-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109436039) has the molecular formula C21H37N7O and a molecular weight of 403.58 g/mol. Its IUPAC name is N'-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109436039
Molecular FormulaC21H37N7O
Molecular Weight403.58 g/mol
Exact Mass403.31
IUPAC NameN'-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(\NCC(C(C)C)N1CCC(C)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C21H37N7O/c1-16(2)19(26-8-6-17(3)7-9-26)13-23-21(22-4)27-10-11-28(20(29)15-27)18-12-24-25(5)14-18/h12,14,16-17,19H,6-11,13,15H2,1-5H3,(H,22,23)
InChIKeyQWPVWRUXHHBUKQ-UHFFFAOYSA-N
XLogP1.40
TPSA69.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436457
N-(2,2-difluoroethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434389
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylpropyl)-3-oxopiperazine-1-carboximidamide
CID 109434837
N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436029
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 109433356
N-[2-cyclohexyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109432829
N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436171
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(3-methyl-2-pyridin-3-ylbutyl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435850
N-ethyl-N'-[4-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436674
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433947
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-(2-phenoxypropyl)piperazine-1-carboximidamide
CID 109433763

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109436039) is N'-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is C/N=C(\NCC(C(C)C)N1CCC(C)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is QWPVWRUXHHBUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O/c1-16(2)19(26-8-6-17(3)7-9-26)13-23-21(22-4)27-10-11-28(20(29)15-27)18-12-24-25(5)14-18/h12,14,16-17,19H,6-11,13,15H2,1-5H3,(H,22,23).
What are the key properties of N'-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N'-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 403.58 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109436039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).