N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide

C23H34FN7O — CID 111517747

IUPACN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide
SMILESC=C(C)C/N=C(\NCCn1cnnc1CC)N1CCN(Cc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C23H34FN7O/c1-5-22-28-27-17-31(22)9-8-25-23(26-15-18(2)3)30-12-10-29(11-13-30)16-19-6-7-21(32-4)20(24)14-19/h6-7,14,17H,2,5,8-13,15-16H2,1,3-4H3,(H,25,26)
InChIKeyHIAQFPAOKYAWMI-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.33
Rot. Bonds9

About N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide (PubChem CID 111517747) has the molecular formula C23H34FN7O and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide
PubChem CID111517747
Molecular FormulaC23H34FN7O
Molecular Weight443.57 g/mol
Exact Mass443.28
IUPAC NameN-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide
SMILESC=C(C)C/N=C(\NCCn1cnnc1CC)N1CCN(Cc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C23H34FN7O/c1-5-22-28-27-17-31(22)9-8-25-23(26-15-18(2)3)30-12-10-29(11-13-30)16-19-6-7-21(32-4)20(24)14-19/h6-7,14,17H,2,5,8-13,15-16H2,1,3-4H3,(H,25,26)
InChIKeyHIAQFPAOKYAWMI-UHFFFAOYSA-N
XLogP2.33
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 136923689
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide
CID 111493354
2-[[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111367479
2-[[butylamino-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111367492
N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516586
4-acetyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 111493520
4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111493258
2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-prop-2-enylguanidine
CID 136923687
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111492940
N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111510529
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111512249
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 110020545

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide?
The IUPAC name of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide (CID 111517747) is N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide is C=C(C)C/N=C(\NCCn1cnnc1CC)N1CCN(Cc2ccc(OC)c(F)c2)CC1.
What is the InChIKey of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide?
The InChIKey is HIAQFPAOKYAWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN7O/c1-5-22-28-27-17-31(22)9-8-25-23(26-15-18(2)3)30-12-10-29(11-13-30)16-19-6-7-21(32-4)20(24)14-19/h6-7,14,17H,2,5,8-13,15-16H2,1,3-4H3,(H,25,26).
What are the key properties of N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide?
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide has a molecular weight of 443.57 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111517747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).