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

C19H30IN7 — CID 111347515

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nnc(C)n1C)N1CCN(Cc2cccc(C)c2)CC1.I
InChIInChI=1S/C19H29N7.HI/c1-15-6-5-7-17(12-15)14-25-8-10-26(11-9-25)19(20-3)21-13-18-23-22-16(2)24(18)4;/h5-7,12H,8-11,13-14H2,1-4H3,(H,20,21);1H
InChIKeyAPDAZITVWWKOGN-UHFFFAOYSA-N
MW483.40 g/mol
LogP1.94
Rot. Bonds4

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

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111347515) has the molecular formula C19H30IN7 and a molecular weight of 483.40 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111347515
Molecular FormulaC19H30IN7
Molecular Weight483.40 g/mol
Exact Mass483.16
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nnc(C)n1C)N1CCN(Cc2cccc(C)c2)CC1.I
InChIInChI=1S/C19H29N7.HI/c1-15-6-5-7-17(12-15)14-25-8-10-26(11-9-25)19(20-3)21-13-18-23-22-16(2)24(18)4;/h5-7,12H,8-11,13-14H2,1-4H3,(H,20,21);1H
InChIKeyAPDAZITVWWKOGN-UHFFFAOYSA-N
XLogP1.94
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 51.94
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-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111347571
N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959876
4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111361068
4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111361032
4-[(5-chlorothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111358850
N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide
CID 111516605
ethyl 4-[N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164036
4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 111357418
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-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 111419855
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

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111347515) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(3-methylphenyl)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-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1nnc(C)n1C)N1CCN(Cc2cccc(C)c2)CC1.I.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is APDAZITVWWKOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7.HI/c1-15-6-5-7-17(12-15)14-25-8-10-26(11-9-25)19(20-3)21-13-18-23-22-16(2)24(18)4;/h5-7,12H,8-11,13-14H2,1-4H3,(H,20,21);1H.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 483.40 g/mol, XLogP of 1.94, 4 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-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111347515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).