N'-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide

C19H26Cl2N6 — CID 111546469

IUPACN'-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide
SMILESCCc1nncn1CCN/C(=N\CCc1ccc(Cl)cc1Cl)N1CCCC1
InChIInChI=1S/C19H26Cl2N6/c1-2-18-25-24-14-27(18)12-9-23-19(26-10-3-4-11-26)22-8-7-15-5-6-16(20)13-17(15)21/h5-6,13-14H,2-4,7-12H2,1H3,(H,22,23)
InChIKeyOAGSMJXVCRWRHH-UHFFFAOYSA-N
MW409.37 g/mol
LogP3.43
Rot. Bonds7

About N'-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide

N'-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide (PubChem CID 111546469) has the molecular formula C19H26Cl2N6 and a molecular weight of 409.37 g/mol. Its IUPAC name is N'-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide
PubChem CID111546469
Molecular FormulaC19H26Cl2N6
Molecular Weight409.37 g/mol
Exact Mass408.16
IUPAC NameN'-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide
SMILESCCc1nncn1CCN/C(=N\CCc1ccc(Cl)cc1Cl)N1CCCC1
InChIInChI=1S/C19H26Cl2N6/c1-2-18-25-24-14-27(18)12-9-23-19(26-10-3-4-11-26)22-8-7-15-5-6-16(20)13-17(15)21/h5-6,13-14H,2-4,7-12H2,1H3,(H,22,23)
InChIKeyOAGSMJXVCRWRHH-UHFFFAOYSA-N
XLogP3.43
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111492940
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111465836
4-(3-chlorophenyl)-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111511835
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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide
CID 111493354
4-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111517063
2-[2-(3-chlorophenyl)ethyl]-1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111516937
N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511797
N'-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide
CID 111511791
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111510877
2-butyl-1-[2-(4-chlorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111512077
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700508

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide (CID 111546469) is N'-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide is CCc1nncn1CCN/C(=N\CCc1ccc(Cl)cc1Cl)N1CCCC1.
What is the InChIKey of N'-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide?
The InChIKey is OAGSMJXVCRWRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N6/c1-2-18-25-24-14-27(18)12-9-23-19(26-10-3-4-11-26)22-8-7-15-5-6-16(20)13-17(15)21/h5-6,13-14H,2-4,7-12H2,1H3,(H,22,23).
What are the key properties of N'-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide?
N'-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide has a molecular weight of 409.37 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111546469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).