N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C16H27N7O2 — CID 111301311

IUPACN-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1nncn1C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C16H27N7O2/c1-3-17-16(18-11-14-20-19-12-21(14)2)23-8-6-22(7-9-23)15(24)13-5-4-10-25-13/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyBUSVCAWEDOZHLH-UHFFFAOYSA-N
MW349.44 g/mol
LogP-0.40
Rot. Bonds4

About N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111301311) has the molecular formula C16H27N7O2 and a molecular weight of 349.44 g/mol. Its IUPAC name is N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111301311
Molecular FormulaC16H27N7O2
Molecular Weight349.44 g/mol
Exact Mass349.22
IUPAC NameN-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1nncn1C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C16H27N7O2/c1-3-17-16(18-11-14-20-19-12-21(14)2)23-8-6-22(7-9-23)15(24)13-5-4-10-25-13/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyBUSVCAWEDOZHLH-UHFFFAOYSA-N
XLogP-0.40
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 5-0.40
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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Related Compounds

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302476
N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302407
N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301280
N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301686
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300277
N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302633
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
N-ethyl-4-(oxolane-2-carbonyl)-N'-(thiophen-3-ylmethyl)piperazine-1-carboximidamide
CID 111300697
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301691
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724371
N-ethyl-N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301015
N'-[[6-(diethylamino)-3-pyridinyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302650

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111301311) is N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\Cc1nncn1C)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is BUSVCAWEDOZHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O2/c1-3-17-16(18-11-14-20-19-12-21(14)2)23-8-6-22(7-9-23)15(24)13-5-4-10-25-13/h12-13H,3-11H2,1-2H3,(H,17,18).
What are the key properties of N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 349.44 g/mol, XLogP of -0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111301311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).