2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine

C18H28ClFN4O — CID 111054439

IUPAC2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine
SMILESCC1CN(C(CN=C(N(C)C)N(C)C)c2c(F)cccc2Cl)CCO1
InChIInChI=1S/C18H28ClFN4O/c1-13-12-24(9-10-25-13)16(11-21-18(22(2)3)23(4)5)17-14(19)7-6-8-15(17)20/h6-8,13,16H,9-12H2,1-5H3
InChIKeyOPUHNTYBEZGVBK-UHFFFAOYSA-N
MW370.90 g/mol
LogP2.72
Rot. Bonds4

About 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine

2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine (PubChem CID 111054439) has the molecular formula C18H28ClFN4O and a molecular weight of 370.90 g/mol. Its IUPAC name is 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine
PubChem CID111054439
Molecular FormulaC18H28ClFN4O
Molecular Weight370.90 g/mol
Exact Mass370.19
IUPAC Name2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine
SMILESCC1CN(C(CN=C(N(C)C)N(C)C)c2c(F)cccc2Cl)CCO1
InChIInChI=1S/C18H28ClFN4O/c1-13-12-24(9-10-25-13)16(11-21-18(22(2)3)23(4)5)17-14(19)7-6-8-15(17)20/h6-8,13,16H,9-12H2,1-5H3
InChIKeyOPUHNTYBEZGVBK-UHFFFAOYSA-N
XLogP2.72
TPSA31.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.90
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine
CID 111054485
1-tert-butyl-2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]guanidine;hydroiodide
CID 111054424
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111848604
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-(3-methylphenyl)guanidine
CID 111054413
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939630
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110980152
N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]acetamide
CID 51080950
2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]benzamide
CID 47035989
2-chloro-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-6-fluorobenzamide
CID 55714599
N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3-methylbutanamide
CID 94866265
2-amino-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methylpropanamide
CID 119849364
1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472252

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine (CID 111054439) is 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine is CC1CN(C(CN=C(N(C)C)N(C)C)c2c(F)cccc2Cl)CCO1.
What is the InChIKey of 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine?
The InChIKey is OPUHNTYBEZGVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClFN4O/c1-13-12-24(9-10-25-13)16(11-21-18(22(2)3)23(4)5)17-14(19)7-6-8-15(17)20/h6-8,13,16H,9-12H2,1-5H3.
What are the key properties of 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine?
2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine has a molecular weight of 370.90 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 111054439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).