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

C15H25N7O2 — CID 119131886

IUPACN'-methyl-4-(oxolane-2-carbonyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCn1cncn1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C15H25N7O2/c1-16-15(18-4-5-22-12-17-11-19-22)21-8-6-20(7-9-21)14(23)13-3-2-10-24-13/h11-13H,2-10H2,1H3,(H,16,18)
InChIKeyHPDHLPLNOBJSIT-UHFFFAOYSA-N
MW335.41 g/mol
LogP-0.82
Rot. Bonds4

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

N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide (PubChem CID 119131886) has the molecular formula C15H25N7O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(oxolane-2-carbonyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide
PubChem CID119131886
Molecular FormulaC15H25N7O2
Molecular Weight335.41 g/mol
Exact Mass335.21
IUPAC NameN'-methyl-4-(oxolane-2-carbonyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCn1cncn1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C15H25N7O2/c1-16-15(18-4-5-22-12-17-11-19-22)21-8-6-20(7-9-21)14(23)13-3-2-10-24-13/h11-13H,2-10H2,1H3,(H,16,18)
InChIKeyHPDHLPLNOBJSIT-UHFFFAOYSA-N
XLogP-0.82
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 5-0.82
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'-methyl-4-(oxolane-2-carbonyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide (CID 119131886) is N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide is C/N=C(\NCCn1cncn1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide?
The InChIKey is HPDHLPLNOBJSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7O2/c1-16-15(18-4-5-22-12-17-11-19-22)21-8-6-20(7-9-21)14(23)13-3-2-10-24-13/h11-13H,2-10H2,1H3,(H,16,18).
What are the key properties of N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide?
N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide has a molecular weight of 335.41 g/mol, XLogP of -0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(oxolane-2-carbonyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 119131886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).