N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide

C18H27N7O — CID 111133585

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCn1cnnc1CN/C(=N\C)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C18H27N7O/c1-4-23-14-21-22-17(23)13-20-18(19-2)25-11-9-24(10-12-25)15-7-5-6-8-16(15)26-3/h5-8,14H,4,9-13H2,1-3H3,(H,19,20)
InChIKeyMUVNIWZKRUENGC-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.20
Rot. Bonds5

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111133585) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111133585
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESCCn1cnnc1CN/C(=N\C)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C18H27N7O/c1-4-23-14-21-22-17(23)13-20-18(19-2)25-11-9-24(10-12-25)15-7-5-6-8-16(15)26-3/h5-8,14H,4,9-13H2,1-3H3,(H,19,20)
InChIKeyMUVNIWZKRUENGC-UHFFFAOYSA-N
XLogP1.20
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.20
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

4-(5-chloro-2-methylphenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111264214
4-benzyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 110960159
4-(2-methoxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111133651
N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655
4-(2-methoxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133328
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111510529
4-(2-methoxyphenyl)-N'-methyl-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111983705
4-(2-methoxyphenyl)-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111132665
methyl 4-[[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111132525
N-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111132617
4-(2-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119129904
N-[[6-(dimethylamino)-2-pyridinyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109401140

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide (CID 111133585) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide is CCn1cnnc1CN/C(=N\C)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is MUVNIWZKRUENGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c1-4-23-14-21-22-17(23)13-20-18(19-2)25-11-9-24(10-12-25)15-7-5-6-8-16(15)26-3/h5-8,14H,4,9-13H2,1-3H3,(H,19,20).
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 357.46 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111133585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).