N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C21H34IN7 — CID 111347571

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nnc(C)n1C)N1CCN(Cc2ccc(C(C)C)cc2)CC1.I
InChIInChI=1S/C21H33N7.HI/c1-16(2)19-8-6-18(7-9-19)15-27-10-12-28(13-11-27)21(22-4)23-14-20-25-24-17(3)26(20)5;/h6-9,16H,10-15H2,1-5H3,(H,22,23);1H
InChIKeyOPFBKYNEJLFAPN-UHFFFAOYSA-N
MW511.46 g/mol
LogP2.76
Rot. Bonds5

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111347571) has the molecular formula C21H34IN7 and a molecular weight of 511.46 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111347571
Molecular FormulaC21H34IN7
Molecular Weight511.46 g/mol
Exact Mass511.19
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nnc(C)n1C)N1CCN(Cc2ccc(C(C)C)cc2)CC1.I
InChIInChI=1S/C21H33N7.HI/c1-16(2)19-8-6-18(7-9-19)15-27-10-12-28(13-11-27)21(22-4)23-14-20-25-24-17(3)26(20)5;/h6-9,16H,10-15H2,1-5H3,(H,22,23);1H
InChIKeyOPFBKYNEJLFAPN-UHFFFAOYSA-N
XLogP2.76
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111325594
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111347515
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[(4-propan-2-ylphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 111347562
4-[(5-chlorothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111358850
4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111361068
N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959876
4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111361032
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394054
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378669
ethyl 4-[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164036
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 111419855
1-[(4-chlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111131831

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111347571) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1nnc(C)n1C)N1CCN(Cc2ccc(C(C)C)cc2)CC1.I.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is OPFBKYNEJLFAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7.HI/c1-16(2)19-8-6-18(7-9-19)15-27-10-12-28(13-11-27)21(22-4)23-14-20-25-24-17(3)26(20)5;/h6-9,16H,10-15H2,1-5H3,(H,22,23);1H.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 511.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111347571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).