N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C20H35N7O — CID 109436171

IUPACN-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCC(C)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H35N7O/c1-4-21-20(22-8-5-9-25-10-6-17(2)7-11-25)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)
InChIKeyBSLKNUDRPUIFFH-UHFFFAOYSA-N
MW389.55 g/mol
LogP1.16
Rot. Bonds6

About N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109436171) has the molecular formula C20H35N7O and a molecular weight of 389.55 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109436171
Molecular FormulaC20H35N7O
Molecular Weight389.55 g/mol
Exact Mass389.29
IUPAC NameN-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN1CCC(C)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H35N7O/c1-4-21-20(22-8-5-9-25-10-6-17(2)7-11-25)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)
InChIKeyBSLKNUDRPUIFFH-UHFFFAOYSA-N
XLogP1.16
TPSA69.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 51.16
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'}

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Related Compounds

N-ethyl-N'-[4-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436674
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109435297
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5-piperidin-1-ylpentyl)piperazine-1-carboximidamide
CID 109436571
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5-piperidin-1-ylpentyl)piperazine-1-carboximidamide;hydroiodide
CID 109436570
N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435271
N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436029
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436257
N'-(4,4-dimethylpentyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436546
N-cyclopropyl-4-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]butanamide
CID 109433467
N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434704
N-ethyl-N'-[4-(2-methoxyethoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436635
N'-(3,3-dimethylbutyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435185

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109436171) is N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\CCCN1CCC(C)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is BSLKNUDRPUIFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O/c1-4-21-20(22-8-5-9-25-10-6-17(2)7-11-25)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).
What are the key properties of N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 389.55 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109436171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).