N-cyclopropyl-4-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]butanamide

C18H29N7O2 — CID 109433467

IUPACN-cyclopropyl-4-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]butanamide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C18H29N7O2/c1-3-19-18(20-8-4-5-16(26)22-14-6-7-14)24-9-10-25(17(27)13-24)15-11-21-23(2)12-15/h11-12,14H,3-10,13H2,1-2H3,(H,19,20)(H,22,26)
InChIKeyGRDSNNYEIPRFHJ-UHFFFAOYSA-N
MW375.48 g/mol
LogP0.09
Rot. Bonds7

About N-cyclopropyl-4-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]butanamide

N-cyclopropyl-4-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]butanamide (PubChem CID 109433467) has the molecular formula C18H29N7O2 and a molecular weight of 375.48 g/mol. Its IUPAC name is N-cyclopropyl-4-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]butanamide
PubChem CID109433467
Molecular FormulaC18H29N7O2
Molecular Weight375.48 g/mol
Exact Mass375.24
IUPAC NameN-cyclopropyl-4-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]butanamide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C18H29N7O2/c1-3-19-18(20-8-4-5-16(26)22-14-6-7-14)24-9-10-25(17(27)13-24)15-11-21-23(2)12-15/h11-12,14H,3-10,13H2,1-2H3,(H,19,20)(H,22,26)
InChIKeyGRDSNNYEIPRFHJ-UHFFFAOYSA-N
XLogP0.09
TPSA94.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435271
N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436171
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109435297
N'-[3-(cyclopropylmethoxy)propyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434704
N-ethyl-N'-[4-(4-methylpiperidin-1-yl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436674
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'-(5-piperidin-1-ylpentyl)piperazine-1-carboximidamide
CID 109436571
N'-(4,4-dimethylpentyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436546
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(5-piperidin-1-ylpentyl)piperazine-1-carboximidamide;hydroiodide
CID 109436570
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436257
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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]butanamide?
The IUPAC name of N-cyclopropyl-4-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]butanamide (CID 109433467) is N-cyclopropyl-4-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]butanamide is CCN/C(=N\CCCC(=O)NC1CC1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-cyclopropyl-4-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]butanamide?
The InChIKey is GRDSNNYEIPRFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O2/c1-3-19-18(20-8-4-5-16(26)22-14-6-7-14)24-9-10-25(17(27)13-24)15-11-21-23(2)12-15/h11-12,14H,3-10,13H2,1-2H3,(H,19,20)(H,22,26).
What are the key properties of N-cyclopropyl-4-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]butanamide?
N-cyclopropyl-4-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]butanamide has a molecular weight of 375.48 g/mol, XLogP of 0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]butanamide is sourced from PubChem (CID 109433467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).