N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide

C21H33N7 — CID 111421335

IUPACN-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C21H33N7/c1-5-6-10-22-21(23-16-20-25-24-18(3)26(20)4)28-13-11-27(12-14-28)19-9-7-8-17(2)15-19/h7-9,15H,5-6,10-14,16H2,1-4H3,(H,22,23)
InChIKeyGCOIVKVZNJHDML-UHFFFAOYSA-N
MW383.54 g/mol
LogP2.50
Rot. Bonds6

About N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide

N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide (PubChem CID 111421335) has the molecular formula C21H33N7 and a molecular weight of 383.54 g/mol. Its IUPAC name is N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide
PubChem CID111421335
Molecular FormulaC21H33N7
Molecular Weight383.54 g/mol
Exact Mass383.28
IUPAC NameN-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(c2cccc(C)c2)CC1
InChIInChI=1S/C21H33N7/c1-5-6-10-22-21(23-16-20-25-24-18(3)26(20)4)28-13-11-27(12-14-28)19-9-7-8-17(2)15-19/h7-9,15H,5-6,10-14,16H2,1-4H3,(H,22,23)
InChIKeyGCOIVKVZNJHDML-UHFFFAOYSA-N
XLogP2.50
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.50
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

N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961234
N-butyl-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 115575040
N-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111367543
N-butyl-4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111361054
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenyl-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 111493376
2-[4-[N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366601
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111165296
N-butyl-4-[(2,5-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111303553
N'-benzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290013
N'-methyl-4-(3-methylphenyl)-N-[4-(1,2,4-triazol-4-yl)butyl]piperazine-1-carboximidamide
CID 111520969
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749089
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900313

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide?
The IUPAC name of N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide (CID 111421335) is N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide?
The canonical SMILES for N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide is CCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(c2cccc(C)c2)CC1.
What is the InChIKey of N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide?
The InChIKey is GCOIVKVZNJHDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7/c1-5-6-10-22-21(23-16-20-25-24-18(3)26(20)4)28-13-11-27(12-14-28)19-9-7-8-17(2)15-19/h7-9,15H,5-6,10-14,16H2,1-4H3,(H,22,23).
What are the key properties of N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide?
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide has a molecular weight of 383.54 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111421335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).