1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C19H27ClFN7 — CID 111706325

IUPAC1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCC(c1c(F)cccc1Cl)N1CCCC1
InChIInChI=1S/C19H27ClFN7/c1-3-22-19(24-12-17-25-13-26-27(17)2)23-11-16(28-9-4-5-10-28)18-14(20)7-6-8-15(18)21/h6-8,13,16H,3-5,9-12H2,1-2H3,(H2,22,23,24)
InChIKeyDZGQQPTZIUCFIM-UHFFFAOYSA-N
MW407.93 g/mol
LogP2.50
Rot. Bonds7

About 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111706325) has the molecular formula C19H27ClFN7 and a molecular weight of 407.93 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111706325
Molecular FormulaC19H27ClFN7
Molecular Weight407.93 g/mol
Exact Mass407.20
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCC(c1c(F)cccc1Cl)N1CCCC1
InChIInChI=1S/C19H27ClFN7/c1-3-22-19(24-12-17-25-13-26-27(17)2)23-11-16(28-9-4-5-10-28)18-14(20)7-6-8-15(18)21/h6-8,13,16H,3-5,9-12H2,1-2H3,(H2,22,23,24)
InChIKeyDZGQQPTZIUCFIM-UHFFFAOYSA-N
XLogP2.50
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707915
1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432060
1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705164
1-[2-(2-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707513
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707155
2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111699018
1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110968088
1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-ynylguanidine
CID 119149060
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111988803
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707876
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111988802
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705129

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111706325) is 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ncnn1C)NCC(c1c(F)cccc1Cl)N1CCCC1.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is DZGQQPTZIUCFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFN7/c1-3-22-19(24-12-17-25-13-26-27(17)2)23-11-16(28-9-4-5-10-28)18-14(20)7-6-8-15(18)21/h6-8,13,16H,3-5,9-12H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 407.93 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111706325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).