1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-ynylguanidine

C17H22ClFN4 — CID 119149060

IUPAC1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NCC(c1c(F)cccc1Cl)N1CCCC1
InChIInChI=1S/C17H22ClFN4/c1-3-9-21-17(20-2)22-12-15(23-10-4-5-11-23)16-13(18)7-6-8-14(16)19/h1,6-8,15H,4-5,9-12H2,2H3,(H2,20,21,22)
InChIKeyLEFBUGVZXPRPBW-UHFFFAOYSA-N
MW336.84 g/mol
LogP2.41
Rot. Bonds5

About 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-ynylguanidine

1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-ynylguanidine (PubChem CID 119149060) has the molecular formula C17H22ClFN4 and a molecular weight of 336.84 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-ynylguanidine
PubChem CID119149060
Molecular FormulaC17H22ClFN4
Molecular Weight336.84 g/mol
Exact Mass336.15
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N\C)NCC(c1c(F)cccc1Cl)N1CCCC1
InChIInChI=1S/C17H22ClFN4/c1-3-9-21-17(20-2)22-12-15(23-10-4-5-11-23)16-13(18)7-6-8-14(16)19/h1,6-8,15H,4-5,9-12H2,2H3,(H2,20,21,22)
InChIKeyLEFBUGVZXPRPBW-UHFFFAOYSA-N
XLogP2.41
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474314
1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584218
1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111143472
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-cyclopropylpropanamide
CID 110623996
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111791341
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 55674795
1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472252
1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344820
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-fluorobenzamide
CID 112506853
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
2-(2-chloro-6-fluorophenyl)-N-(methylsulfamoyl)-2-pyrrolidin-1-ylethanamine
CID 110623998
2-(azepan-1-yl)-2-(2-chloro-6-fluorophenyl)ethanamine
CID 16789934

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-ynylguanidine?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-ynylguanidine (CID 119149060) is 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-ynylguanidine?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-ynylguanidine is C#CCN/C(=N\C)NCC(c1c(F)cccc1Cl)N1CCCC1.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-ynylguanidine?
The InChIKey is LEFBUGVZXPRPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN4/c1-3-9-21-17(20-2)22-12-15(23-10-4-5-11-23)16-13(18)7-6-8-14(16)19/h1,6-8,15H,4-5,9-12H2,2H3,(H2,20,21,22).
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-ynylguanidine?
1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-ynylguanidine has a molecular weight of 336.84 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 119149060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).