N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide

C21H33FN4O — CID 109453956

IUPACN-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
SMILESC/N=C(\NCC(c1cccc(F)c1)N1CCOCC1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C21H33FN4O/c1-20(2)15-26(21(20,3)4)19(23-5)24-14-18(25-9-11-27-12-10-25)16-7-6-8-17(22)13-16/h6-8,13,18H,9-12,14-15H2,1-5H3,(H,23,24)
InChIKeyUSXQUPNMNHBBNL-UHFFFAOYSA-N
MW376.52 g/mol
LogP2.89
Rot. Bonds4

About N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide

N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide (PubChem CID 109453956) has the molecular formula C21H33FN4O and a molecular weight of 376.52 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
PubChem CID109453956
Molecular FormulaC21H33FN4O
Molecular Weight376.52 g/mol
Exact Mass376.26
IUPAC NameN-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
SMILESC/N=C(\NCC(c1cccc(F)c1)N1CCOCC1)N1CC(C)(C)C1(C)C
InChIInChI=1S/C21H33FN4O/c1-20(2)15-26(21(20,3)4)19(23-5)24-14-18(25-9-11-27-12-10-25)16-7-6-8-17(22)13-16/h6-8,13,18H,9-12,14-15H2,1-5H3,(H,23,24)
InChIKeyUSXQUPNMNHBBNL-UHFFFAOYSA-N
XLogP2.89
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
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

N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207552
1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110943878
N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167120
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111230443
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine
CID 111129059
1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111869687
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898847
1-cyclopentyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 110990466
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111691488
N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746888
1-cyclohexyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 110957533
1-[(2R)-2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methylprop-2-enyl)urea
CID 99702436

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The IUPAC name of N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide (CID 109453956) is N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The canonical SMILES for N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide is C/N=C(\NCC(c1cccc(F)c1)N1CCOCC1)N1CC(C)(C)C1(C)C.
What is the InChIKey of N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
The InChIKey is USXQUPNMNHBBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O/c1-20(2)15-26(21(20,3)4)19(23-5)24-14-18(25-9-11-27-12-10-25)16-7-6-8-17(22)13-16/h6-8,13,18H,9-12,14-15H2,1-5H3,(H,23,24).
What are the key properties of N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide?
N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide has a molecular weight of 376.52 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide is sourced from PubChem (CID 109453956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).