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

C23H30N8O — CID 109436695

IUPACN-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C23H30N8O/c1-4-24-23(30-10-11-31(22(32)17-30)21-14-27-28(3)16-21)26-13-19-6-5-7-20(12-19)15-29-9-8-25-18(29)2/h5-9,12,14,16H,4,10-11,13,15,17H2,1-3H3,(H,24,26)
InChIKeyPFZKGVMMTMSSIM-UHFFFAOYSA-N
MW434.55 g/mol
LogP1.79
Rot. Bonds6

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

N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109436695) has the molecular formula C23H30N8O and a molecular weight of 434.55 g/mol. Its IUPAC name is N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109436695
Molecular FormulaC23H30N8O
Molecular Weight434.55 g/mol
Exact Mass434.25
IUPAC NameN-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C23H30N8O/c1-4-24-23(30-10-11-31(22(32)17-30)21-14-27-28(3)16-21)26-13-19-6-5-7-20(12-19)15-29-9-8-25-18(29)2/h5-9,12,14,16H,4,10-11,13,15,17H2,1-3H3,(H,24,26)
InChIKeyPFZKGVMMTMSSIM-UHFFFAOYSA-N
XLogP1.79
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 51.79
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

3-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 109435800
N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741312
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435195
N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435817
N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436159
N-ethyl-N'-[[3-(3-methoxypropoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435608
N'-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436221
N-ethyl-N'-[2-(3-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435240
N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435729
N-ethyl-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435779
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434795
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109435206

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109436695) is N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is PFZKGVMMTMSSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O/c1-4-24-23(30-10-11-31(22(32)17-30)21-14-27-28(3)16-21)26-13-19-6-5-7-20(12-19)15-29-9-8-25-18(29)2/h5-9,12,14,16H,4,10-11,13,15,17H2,1-3H3,(H,24,26).
What are the key properties of N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 434.55 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109436695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).