1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine

C21H34FN5O — CID 111765333

IUPAC1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCCN(C)C1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H34FN5O/c1-23-21(24-14-17-4-3-9-26(2)16-17)25-15-20(27-10-12-28-13-11-27)18-5-7-19(22)8-6-18/h5-8,17,20H,3-4,9-16H2,1-2H3,(H2,23,24,25)
InChIKeyHSVSNWSZHSMMGE-UHFFFAOYSA-N
MW391.54 g/mol
LogP1.71
Rot. Bonds6

About 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine (PubChem CID 111765333) has the molecular formula C21H34FN5O and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
PubChem CID111765333
Molecular FormulaC21H34FN5O
Molecular Weight391.54 g/mol
Exact Mass391.27
IUPAC Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCCN(C)C1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H34FN5O/c1-23-21(24-14-17-4-3-9-26(2)16-17)25-15-20(27-10-12-28-13-11-27)18-5-7-19(22)8-6-18/h5-8,17,20H,3-4,9-16H2,1-2H3,(H2,23,24,25)
InChIKeyHSVSNWSZHSMMGE-UHFFFAOYSA-N
XLogP1.71
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.71
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

1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111765251
1-(cyclopropylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311739
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111765339
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111311980
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978527
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111713952
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111311744
1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111867329
1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111869687
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111311647
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111311912

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine (CID 111765333) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine is C/N=C(\NCC1CCCN(C)C1)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine?
The InChIKey is HSVSNWSZHSMMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN5O/c1-23-21(24-14-17-4-3-9-26(2)16-17)25-15-20(27-10-12-28-13-11-27)18-5-7-19(22)8-6-18/h5-8,17,20H,3-4,9-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine?
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine has a molecular weight of 391.54 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111765333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).