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

C19H29N7 — CID 111520969

IUPACN'-methyl-4-(3-methylphenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCCn1cnnc1)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C19H29N7/c1-17-6-5-7-18(14-17)25-10-12-26(13-11-25)19(20-2)21-8-3-4-9-24-15-22-23-16-24/h5-7,14-16H,3-4,8-13H2,1-2H3,(H,20,21)
InChIKeyORBPHJROZSEBLZ-UHFFFAOYSA-N
MW355.49 g/mol
LogP1.76
Rot. Bonds6

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

N'-methyl-4-(3-methylphenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide (PubChem CID 111520969) has the molecular formula C19H29N7 and a molecular weight of 355.49 g/mol. Its IUPAC name is N'-methyl-4-(3-methylphenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(3-methylphenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
PubChem CID111520969
Molecular FormulaC19H29N7
Molecular Weight355.49 g/mol
Exact Mass355.25
IUPAC NameN'-methyl-4-(3-methylphenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCCn1cnnc1)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C19H29N7/c1-17-6-5-7-18(14-17)25-10-12-26(13-11-25)19(20-2)21-8-3-4-9-24-15-22-23-16-24/h5-7,14-16H,3-4,8-13H2,1-2H3,(H,20,21)
InChIKeyORBPHJROZSEBLZ-UHFFFAOYSA-N
XLogP1.76
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111513113
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 75532336
N'-methyl-4-(2-methylpropyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
CID 111516163
N'-methyl-4-(3-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperazine-1-carboximidamide
CID 111421413
N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234184
methyl 5-[[C-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]pentanoate;hydroiodide
CID 111186660
4-(3-chlorophenyl)-N-(2-imidazol-1-ylethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186600
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide
CID 111421335
N-(5-methoxypentyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290233
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111699887
4-(3-methoxyphenyl)-N'-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide
CID 111290223
4-(3-chlorophenyl)-N'-methyl-N-propylpiperazine-1-carboximidamide;hydroiodide
CID 111186688

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(3-methylphenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(3-methylphenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide (CID 111520969) is N'-methyl-4-(3-methylphenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(3-methylphenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(3-methylphenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide is C/N=C(\NCCCCn1cnnc1)N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of N'-methyl-4-(3-methylphenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
The InChIKey is ORBPHJROZSEBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7/c1-17-6-5-7-18(14-17)25-10-12-26(13-11-25)19(20-2)21-8-3-4-9-24-15-22-23-16-24/h5-7,14-16H,3-4,8-13H2,1-2H3,(H,20,21).
What are the key properties of N'-methyl-4-(3-methylphenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
N'-methyl-4-(3-methylphenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide has a molecular weight of 355.49 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(3-methylphenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111520969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).