N-ethyl-4-(oxolane-2-carbonyl)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide

C18H31N7O2 — CID 111514838

IUPACN-ethyl-4-(oxolane-2-carbonyl)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCn1cnnc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H31N7O2/c1-2-19-18(20-7-3-4-8-23-14-21-22-15-23)25-11-9-24(10-12-25)17(26)16-6-5-13-27-16/h14-16H,2-13H2,1H3,(H,19,20)
InChIKeyXNASNCBUYCVSHJ-UHFFFAOYSA-N
MW377.49 g/mol
LogP0.35
Rot. Bonds7

About N-ethyl-4-(oxolane-2-carbonyl)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide

N-ethyl-4-(oxolane-2-carbonyl)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide (PubChem CID 111514838) has the molecular formula C18H31N7O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-ethyl-4-(oxolane-2-carbonyl)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(oxolane-2-carbonyl)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
PubChem CID111514838
Molecular FormulaC18H31N7O2
Molecular Weight377.49 g/mol
Exact Mass377.25
IUPAC NameN-ethyl-4-(oxolane-2-carbonyl)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCn1cnnc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C18H31N7O2/c1-2-19-18(20-7-3-4-8-23-14-21-22-15-23)25-11-9-24(10-12-25)17(26)16-6-5-13-27-16/h14-16H,2-13H2,1H3,(H,19,20)
InChIKeyXNASNCBUYCVSHJ-UHFFFAOYSA-N
XLogP0.35
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.35
H-Bond Donors ≤ 51
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 N-ethyl-4-(oxolane-2-carbonyl)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(oxolane-2-carbonyl)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(oxolane-2-carbonyl)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide (CID 111514838) is N-ethyl-4-(oxolane-2-carbonyl)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(oxolane-2-carbonyl)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(oxolane-2-carbonyl)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide is CCN/C(=N\CCCCn1cnnc1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-ethyl-4-(oxolane-2-carbonyl)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
The InChIKey is XNASNCBUYCVSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O2/c1-2-19-18(20-7-3-4-8-23-14-21-22-15-23)25-11-9-24(10-12-25)17(26)16-6-5-13-27-16/h14-16H,2-13H2,1H3,(H,19,20).
What are the key properties of N-ethyl-4-(oxolane-2-carbonyl)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
N-ethyl-4-(oxolane-2-carbonyl)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide has a molecular weight of 377.49 g/mol, XLogP of 0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(oxolane-2-carbonyl)-N'-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111514838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).