1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine

C22H29ClFN5O — CID 110968088

IUPAC1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCC(c1c(F)cccc1Cl)N1CCOC(C)C1
InChIInChI=1S/C22H29ClFN5O/c1-3-25-22(27-13-17-7-4-5-10-26-17)28-14-20(29-11-12-30-16(2)15-29)21-18(23)8-6-9-19(21)24/h4-10,16,20H,3,11-15H2,1-2H3,(H2,25,27,28)
InChIKeyJLGAKMKNSVBZJE-UHFFFAOYSA-N
MW433.96 g/mol
LogP3.39
Rot. Bonds7

About 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine

1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine (PubChem CID 110968088) has the molecular formula C22H29ClFN5O and a molecular weight of 433.96 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
PubChem CID110968088
Molecular FormulaC22H29ClFN5O
Molecular Weight433.96 g/mol
Exact Mass433.20
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NCC(c1c(F)cccc1Cl)N1CCOC(C)C1
InChIInChI=1S/C22H29ClFN5O/c1-3-25-22(27-13-17-7-4-5-10-26-17)28-14-20(29-11-12-30-16(2)15-29)21-18(23)8-6-9-19(21)24/h4-10,16,20H,3,11-15H2,1-2H3,(H2,25,27,28)
InChIKeyJLGAKMKNSVBZJE-UHFFFAOYSA-N
XLogP3.39
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.39
H-Bond Donors ≤ 52
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

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-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
1-[2-(2,6-dichlorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970221
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-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]-3-methylbutanamide
CID 94866265
1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111236029
2-amino-N-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-2-methylpropanamide
CID 119849364

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine (CID 110968088) is 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccccn1)NCC(c1c(F)cccc1Cl)N1CCOC(C)C1.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The InChIKey is JLGAKMKNSVBZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN5O/c1-3-25-22(27-13-17-7-4-5-10-26-17)28-14-20(29-11-12-30-16(2)15-29)21-18(23)8-6-9-19(21)24/h4-10,16,20H,3,11-15H2,1-2H3,(H2,25,27,28).
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine has a molecular weight of 433.96 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)-2-(2-methylmorpholin-4-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 110968088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).