tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]carbamate

C18H31N7O3 — CID 109436143

IUPACtert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]carbamate
SMILESCCN/C(=N\CCNC(=O)OC(C)(C)C)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C18H31N7O3/c1-6-19-16(20-7-8-21-17(27)28-18(2,3)4)24-9-10-25(15(26)13-24)14-11-22-23(5)12-14/h11-12H,6-10,13H2,1-5H3,(H,19,20)(H,21,27)
InChIKeyLUAPLWUYKJWLGR-UHFFFAOYSA-N
MW393.49 g/mol
LogP0.56
Rot. Bonds5

About tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]carbamate

tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]carbamate (PubChem CID 109436143) has the molecular formula C18H31N7O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]carbamate
PubChem CID109436143
Molecular FormulaC18H31N7O3
Molecular Weight393.49 g/mol
Exact Mass393.25
IUPAC Nametert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]carbamate
SMILESCCN/C(=N\CCNC(=O)OC(C)(C)C)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C18H31N7O3/c1-6-19-16(20-7-8-21-17(27)28-18(2,3)4)24-9-10-25(15(26)13-24)14-11-22-23(5)12-14/h11-12H,6-10,13H2,1-5H3,(H,19,20)(H,21,27)
InChIKeyLUAPLWUYKJWLGR-UHFFFAOYSA-N
XLogP0.56
TPSA104.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate
CID 109434749
N'-(3,3-dimethylbutyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435185
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
tert-butyl 4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate
CID 109436659
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(2-methylsulfanylethyl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434746
N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435271
2-cyclohexyl-N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]acetamide
CID 109434753
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109435297
N-ethyl-N'-[4-(2-methoxyethoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436635
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide
CID 109435238
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5-piperidin-1-ylpentyl)piperazine-1-carboximidamide
CID 109436571

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]carbamate (CID 109436143) is tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]carbamate is CCN/C(=N\CCNC(=O)OC(C)(C)C)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]carbamate?
The InChIKey is LUAPLWUYKJWLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O3/c1-6-19-16(20-7-8-21-17(27)28-18(2,3)4)24-9-10-25(15(26)13-24)14-11-22-23(5)12-14/h11-12H,6-10,13H2,1-5H3,(H,19,20)(H,21,27).
What are the key properties of tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]carbamate?
tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]carbamate has a molecular weight of 393.49 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]ethyl]carbamate is sourced from PubChem (CID 109436143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).