tert-butyl 4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate

C22H37N7O3 — CID 109436659

IUPACtert-butyl 4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate
SMILESCCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C22H37N7O3/c1-6-23-20(28-11-12-29(19(30)16-28)18-14-25-26(5)15-18)24-13-17-7-9-27(10-8-17)21(31)32-22(2,3)4/h14-15,17H,6-13,16H2,1-5H3,(H,23,24)
InChIKeyVSUVXKCAYNGAPT-UHFFFAOYSA-N
MW447.58 g/mol
LogP1.68
Rot. Bonds4

About tert-butyl 4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate (PubChem CID 109436659) has the molecular formula C22H37N7O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is tert-butyl 4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate
PubChem CID109436659
Molecular FormulaC22H37N7O3
Molecular Weight447.58 g/mol
Exact Mass447.30
IUPAC Nametert-butyl 4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate
SMILESCCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C22H37N7O3/c1-6-23-20(28-11-12-29(19(30)16-28)18-14-25-26(5)15-18)24-13-17-7-9-27(10-8-17)21(31)32-22(2,3)4/h14-15,17H,6-13,16H2,1-5H3,(H,23,24)
InChIKeyVSUVXKCAYNGAPT-UHFFFAOYSA-N
XLogP1.68
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 51.68
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

N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[(1-methylpyrrolidin-3-yl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435248
tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]carbamate
CID 109436143
N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436526
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434028
tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate
CID 109434749
N-ethyl-N'-[(3-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434809
N-ethyl-N'-[(3-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434808
N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434798
N'-(3,3-dimethylbutyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435185
2-cyclohexyl-N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]acetamide
CID 109434753
N-cyclopropyl-4-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]butanamide
CID 109433467
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 109435774

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate (CID 109436659) is tert-butyl 4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate is CCN/C(=N\CC1CCN(C(=O)OC(C)(C)C)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of tert-butyl 4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate?
The InChIKey is VSUVXKCAYNGAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7O3/c1-6-23-20(28-11-12-29(19(30)16-28)18-14-25-26(5)15-18)24-13-17-7-9-27(10-8-17)21(31)32-22(2,3)4/h14-15,17H,6-13,16H2,1-5H3,(H,23,24).
What are the key properties of tert-butyl 4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 109436659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).