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

C16H31N7 — CID 111516163

IUPACN'-methyl-4-(2-methylpropyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCCn1cnnc1)N1CCN(CC(C)C)CC1
InChIInChI=1S/C16H31N7/c1-15(2)12-21-8-10-23(11-9-21)16(17-3)18-6-4-5-7-22-13-19-20-14-22/h13-15H,4-12H2,1-3H3,(H,17,18)
InChIKeyVSUWFUVJFLBXJB-UHFFFAOYSA-N
MW321.47 g/mol
LogP0.91
Rot. Bonds7

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

N'-methyl-4-(2-methylpropyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide (PubChem CID 111516163) has the molecular formula C16H31N7 and a molecular weight of 321.47 g/mol. Its IUPAC name is N'-methyl-4-(2-methylpropyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-(2-methylpropyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
PubChem CID111516163
Molecular FormulaC16H31N7
Molecular Weight321.47 g/mol
Exact Mass321.26
IUPAC NameN'-methyl-4-(2-methylpropyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCCn1cnnc1)N1CCN(CC(C)C)CC1
InChIInChI=1S/C16H31N7/c1-15(2)12-21-8-10-23(11-9-21)16(17-3)18-6-4-5-7-22-13-19-20-14-22/h13-15H,4-12H2,1-3H3,(H,17,18)
InChIKeyVSUWFUVJFLBXJB-UHFFFAOYSA-N
XLogP0.91
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 50.91
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

2-methyl-N-[2-[[N-methyl-C-[4-(2-methylpropyl)piperazin-1-yl]carbonimidoyl]amino]ethyl]propanamide
CID 111327006
N'-methyl-4-(3-methylphenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
CID 111520969
4-(2,3-dimethylphenyl)-N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111513113
ethyl 1-[N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111511091
2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111509877
N-amino-N'-methyl-4-(2-methylpropyl)piperazine-1-carboximidamide
CID 104881910
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
CID 109435905
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513367
N'-methyl-4-(2-methylpropyl)-N-[2-(2-methylsulfonylethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111516164
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513068
1-(cyclopropylmethyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111530881
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111509822

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(2-methylpropyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-(2-methylpropyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide (CID 111516163) is N'-methyl-4-(2-methylpropyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-(2-methylpropyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-(2-methylpropyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide is C/N=C(\NCCCCn1cnnc1)N1CCN(CC(C)C)CC1.
What is the InChIKey of N'-methyl-4-(2-methylpropyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
The InChIKey is VSUWFUVJFLBXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N7/c1-15(2)12-21-8-10-23(11-9-21)16(17-3)18-6-4-5-7-22-13-19-20-14-22/h13-15H,4-12H2,1-3H3,(H,17,18).
What are the key properties of N'-methyl-4-(2-methylpropyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide?
N'-methyl-4-(2-methylpropyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide has a molecular weight of 321.47 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(2-methylpropyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111516163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).