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

C20H29ClIN7 — CID 111264366

IUPAC4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)N1CCN(c2cc(Cl)ccc2C)CC1.I
InChIInChI=1S/C20H28ClN7.HI/c1-5-8-22-20(23-14-19-25-24-16(3)26(19)4)28-11-9-27(10-12-28)18-13-17(21)7-6-15(18)2;/h5-7,13H,1,8-12,14H2,2-4H3,(H,22,23);1H
InChIKeyNJNAODKNTPXNSR-UHFFFAOYSA-N
MW529.86 g/mol
LogP3.16
Rot. Bonds5

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

4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111264366) has the molecular formula C20H29ClIN7 and a molecular weight of 529.86 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111264366
Molecular FormulaC20H29ClIN7
Molecular Weight529.86 g/mol
Exact Mass529.12
IUPAC Name4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)N1CCN(c2cc(Cl)ccc2C)CC1.I
InChIInChI=1S/C20H28ClN7.HI/c1-5-8-22-20(23-14-19-25-24-16(3)26(19)4)28-11-9-27(10-12-28)18-13-17(21)7-6-15(18)2;/h5-7,13H,1,8-12,14H2,2-4H3,(H,22,23);1H
InChIKeyNJNAODKNTPXNSR-UHFFFAOYSA-N
XLogP3.16
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.86
LogP ≤ 53.16
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide
CID 111541617
4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 111357418
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
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111327089
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111167584
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 111378434
4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 111367541
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111264206
4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 111264361
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961234
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737316
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111310692

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide (CID 111264366) is 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide is C=CCN/C(=N\Cc1nnc(C)n1C)N1CCN(c2cc(Cl)ccc2C)CC1.I.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is NJNAODKNTPXNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN7.HI/c1-5-8-22-20(23-14-19-25-24-16(3)26(19)4)28-11-9-27(10-12-28)18-13-17(21)7-6-15(18)2;/h5-7,13H,1,8-12,14H2,2-4H3,(H,22,23);1H.
What are the key properties of 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide?
4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 529.86 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111264366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).