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

C18H28N8O — CID 111378434

IUPACN'-[(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
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)N1CCN(Cc2cc(C)on2)CC1
InChIInChI=1S/C18H28N8O/c1-5-6-19-18(20-12-17-22-21-15(3)24(17)4)26-9-7-25(8-10-26)13-16-11-14(2)27-23-16/h5,11H,1,6-10,12-13H2,2-4H3,(H,19,20)
InChIKeyBEELNHANGZJCGA-UHFFFAOYSA-N
MW372.48 g/mol
LogP0.87
Rot. Bonds6

About 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

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 (PubChem CID 111378434) has the molecular formula C18H28N8O and a molecular weight of 372.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[(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
PubChem CID111378434
Molecular FormulaC18H28N8O
Molecular Weight372.48 g/mol
Exact Mass372.24
IUPAC NameN'-[(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
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)N1CCN(Cc2cc(C)on2)CC1
InChIInChI=1S/C18H28N8O/c1-5-6-19-18(20-12-17-22-21-15(3)24(17)4)26-9-7-25(8-10-26)13-16-11-14(2)27-23-16/h5,11H,1,6-10,12-13H2,2-4H3,(H,19,20)
InChIKeyBEELNHANGZJCGA-UHFFFAOYSA-N
XLogP0.87
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-ethoxypropyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111378489
4-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 111357418
4-[(3,4-dimethoxyphenyl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 111367541
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
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
ethyl 1-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
CID 111156397
4-[(5-bromothiophen-2-yl)methyl]-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 111361045
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737316
4-benzyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carboximidamide
CID 111493314
ethyl 4-[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163392

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN/C(=N\Cc1nnc(C)n1C)N1CCN(Cc2cc(C)on2)CC1.
What is the InChIKey of 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?
The InChIKey is BEELNHANGZJCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8O/c1-5-6-19-18(20-12-17-22-21-15(3)24(17)4)26-9-7-25(8-10-26)13-16-11-14(2)27-23-16/h5,11H,1,6-10,12-13H2,2-4H3,(H,19,20).
What are the key properties of 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?
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 has a molecular weight of 372.48 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 111378434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).