N-ethyl-N'-[2-(4-methyl-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C22H29N7O — CID 109435217

IUPACN-ethyl-N'-[2-(4-methyl-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1c[nH]c2cccc(C)c12)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C22H29N7O/c1-4-23-22(24-9-8-17-12-25-19-7-5-6-16(2)21(17)19)28-10-11-29(20(30)15-28)18-13-26-27(3)14-18/h5-7,12-14,25H,4,8-11,15H2,1-3H3,(H,23,24)
InChIKeyLOPBVVPUZBGYIB-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.07
Rot. Bonds5

About N-ethyl-N'-[2-(4-methyl-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-ethyl-N'-[2-(4-methyl-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109435217) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-methyl-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-methyl-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109435217
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC NameN-ethyl-N'-[2-(4-methyl-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1c[nH]c2cccc(C)c12)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C22H29N7O/c1-4-23-22(24-9-8-17-12-25-19-7-5-6-16(2)21(17)19)28-10-11-29(20(30)15-28)18-13-26-27(3)14-18/h5-7,12-14,25H,4,8-11,15H2,1-3H3,(H,23,24)
InChIKeyLOPBVVPUZBGYIB-UHFFFAOYSA-N
XLogP2.07
TPSA81.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436532
N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435240
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434204
N'-[2-(2,4-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436535
N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435271
N'-[2-(2,5-difluorophenyl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436092
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 109433664
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(2-methylsulfanylethyl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434746
N'-(3,3-dimethylbutyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435185
N'-[3-(2-chlorophenyl)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435622
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109434724
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[2-(3-propoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 109436071

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-methyl-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(4-methyl-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109435217) is N-ethyl-N'-[2-(4-methyl-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(4-methyl-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(4-methyl-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\CCc1c[nH]c2cccc(C)c12)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-ethyl-N'-[2-(4-methyl-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is LOPBVVPUZBGYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O/c1-4-23-22(24-9-8-17-12-25-19-7-5-6-16(2)21(17)19)28-10-11-29(20(30)15-28)18-13-26-27(3)14-18/h5-7,12-14,25H,4,8-11,15H2,1-3H3,(H,23,24).
What are the key properties of N-ethyl-N'-[2-(4-methyl-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-ethyl-N'-[2-(4-methyl-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 407.52 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(4-methyl-1H-indol-3-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109435217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).