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

C16H27N7O2 — CID 119131822

IUPACN-ethyl-4-(oxolane-2-carbonyl)-N'-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCn1cncn1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C16H27N7O2/c1-2-18-16(19-5-6-23-13-17-12-20-23)22-9-7-21(8-10-22)15(24)14-4-3-11-25-14/h12-14H,2-11H2,1H3,(H,18,19)
InChIKeyAMWGQLZEWPEZAO-UHFFFAOYSA-N
MW349.44 g/mol
LogP-0.43
Rot. Bonds5

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

N-ethyl-4-(oxolane-2-carbonyl)-N'-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 119131822) has the molecular formula C16H27N7O2 and a molecular weight of 349.44 g/mol. Its IUPAC name is N-ethyl-4-(oxolane-2-carbonyl)-N'-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(oxolane-2-carbonyl)-N'-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide
PubChem CID119131822
Molecular FormulaC16H27N7O2
Molecular Weight349.44 g/mol
Exact Mass349.22
IUPAC NameN-ethyl-4-(oxolane-2-carbonyl)-N'-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCn1cncn1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C16H27N7O2/c1-2-18-16(19-5-6-23-13-17-12-20-23)22-9-7-21(8-10-22)15(24)14-4-3-11-25-14/h12-14H,2-11H2,1H3,(H,18,19)
InChIKeyAMWGQLZEWPEZAO-UHFFFAOYSA-N
XLogP-0.43
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 5-0.43
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(oxolane-2-carbonyl)-N'-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(oxolane-2-carbonyl)-N'-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide (CID 119131822) is N-ethyl-4-(oxolane-2-carbonyl)-N'-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(oxolane-2-carbonyl)-N'-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(oxolane-2-carbonyl)-N'-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide is CCN/C(=N\CCn1cncn1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-ethyl-4-(oxolane-2-carbonyl)-N'-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is AMWGQLZEWPEZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O2/c1-2-18-16(19-5-6-23-13-17-12-20-23)22-9-7-21(8-10-22)15(24)14-4-3-11-25-14/h12-14H,2-11H2,1H3,(H,18,19).
What are the key properties of N-ethyl-4-(oxolane-2-carbonyl)-N'-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide?
N-ethyl-4-(oxolane-2-carbonyl)-N'-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 349.44 g/mol, XLogP of -0.43, 5 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'-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 119131822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).