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

C18H27N7O — CID 111242561

IUPACN-ethyl-4-(4-methoxyphenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1nncn1C)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C18H27N7O/c1-4-19-18(20-13-17-22-21-14-23(17)2)25-11-9-24(10-12-25)15-5-7-16(26-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H,19,20)
InChIKeyLZURMSZLAHGGOA-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.11
Rot. Bonds5

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

N-ethyl-4-(4-methoxyphenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111242561) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is N-ethyl-4-(4-methoxyphenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(4-methoxyphenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
PubChem CID111242561
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC NameN-ethyl-4-(4-methoxyphenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1nncn1C)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C18H27N7O/c1-4-19-18(20-13-17-22-21-14-23(17)2)25-11-9-24(10-12-25)15-5-7-16(26-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H,19,20)
InChIKeyLZURMSZLAHGGOA-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-(2-fluorophenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111148984
N-ethyl-4-(4-methoxyphenyl)-N'-(thiophen-2-ylmethyl)piperazine-1-carboximidamide
CID 111242137
N-ethyl-4-(4-methoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111242405
N-ethyl-N'-(2-imidazol-1-ylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111243033
N-ethyl-N'-(2-ethylsulfonylethyl)-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111242880
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242263
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426957
N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111243358
N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111243295
N-ethyl-4-(4-methoxyphenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide
CID 111242733
N-ethyl-N'-[(2-hydroxy-3-methoxyphenyl)methyl]-4-(4-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111243158
N'-(3-ethoxypropyl)-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111242079

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-methoxyphenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(4-methoxyphenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide (CID 111242561) is N-ethyl-4-(4-methoxyphenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(4-methoxyphenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(4-methoxyphenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1nncn1C)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of N-ethyl-4-(4-methoxyphenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is LZURMSZLAHGGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c1-4-19-18(20-13-17-22-21-14-23(17)2)25-11-9-24(10-12-25)15-5-7-16(26-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H,19,20).
What are the key properties of N-ethyl-4-(4-methoxyphenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
N-ethyl-4-(4-methoxyphenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 357.46 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-methoxyphenyl)-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111242561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).