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

C20H28ClN7 — CID 111357418

IUPAC4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H28ClN7/c1-4-8-22-20(23-14-19-25-24-16(2)26(19)3)28-11-9-27(10-12-28)15-17-6-5-7-18(21)13-17/h4-7,13H,1,8-12,14-15H2,2-3H3,(H,22,23)
InChIKeyGFAYOIKTCFHVLD-UHFFFAOYSA-N
MW401.95 g/mol
LogP2.23
Rot. Bonds6

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

4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide (PubChem CID 111357418) has the molecular formula C20H28ClN7 and a molecular weight of 401.95 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
PubChem CID111357418
Molecular FormulaC20H28ClN7
Molecular Weight401.95 g/mol
Exact Mass401.21
IUPAC Name4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H28ClN7/c1-4-8-22-20(23-14-19-25-24-16(2)26(19)3)28-11-9-27(10-12-28)15-17-6-5-7-18(21)13-17/h4-7,13H,1,8-12,14-15H2,2-3H3,(H,22,23)
InChIKeyGFAYOIKTCFHVLD-UHFFFAOYSA-N
XLogP2.23
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.95
LogP ≤ 52.23
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111264366
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
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-(2-methylpropyl)-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111327089
N',4-dibenzyl-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959876
4-benzyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide
CID 111493314
1-[1-(3-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111319674
4-[(2-chloro-6-fluorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111361086
N-butyl-4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111367543
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methyl-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111347515

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide (CID 111357418) is 4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide is C=CCN/C(=N\Cc1nnc(C)n1C)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide?
The InChIKey is GFAYOIKTCFHVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN7/c1-4-8-22-20(23-14-19-25-24-16(2)26(19)3)28-11-9-27(10-12-28)15-17-6-5-7-18(21)13-17/h4-7,13H,1,8-12,14-15H2,2-3H3,(H,22,23).
What are the key properties of 4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide?
4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide has a molecular weight of 401.95 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide is sourced from PubChem (CID 111357418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).