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

C20H29N7O — CID 109435729

IUPACN'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N(C)C)cc1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H29N7O/c1-5-21-20(22-12-16-6-8-17(9-7-16)24(2)3)26-10-11-27(19(28)15-26)18-13-23-25(4)14-18/h6-9,13-14H,5,10-12,15H2,1-4H3,(H,21,22)
InChIKeyOWEVBCKTYOWNCK-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.30
Rot. Bonds5

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

N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109435729) has the molecular formula C20H29N7O and a molecular weight of 383.50 g/mol. Its IUPAC name is N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109435729
Molecular FormulaC20H29N7O
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC NameN'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N(C)C)cc1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H29N7O/c1-5-21-20(22-12-16-6-8-17(9-7-16)24(2)3)26-10-11-27(19(28)15-26)18-13-23-25(4)14-18/h6-9,13-14H,5,10-12,15H2,1-4H3,(H,21,22)
InChIKeyOWEVBCKTYOWNCK-UHFFFAOYSA-N
XLogP1.30
TPSA69.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435817
N'-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436221
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109435206
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)-N'-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434168
N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436159
N-[4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 109433678
N-ethyl-N'-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434591
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435195
N'-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434084
N-ethyl-N'-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435779
N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434812

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109435729) is N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\Cc1ccc(N(C)C)cc1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is OWEVBCKTYOWNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O/c1-5-21-20(22-12-16-6-8-17(9-7-16)24(2)3)26-10-11-27(19(28)15-26)18-13-23-25(4)14-18/h6-9,13-14H,5,10-12,15H2,1-4H3,(H,21,22).
What are the key properties of N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 383.50 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109435729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).