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

C21H26FN5O3 — CID 111312314

IUPAC1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H26FN5O3/c1-23-21(24-14-16-3-2-4-19(13-16)27(28)29)25-15-20(26-9-11-30-12-10-26)17-5-7-18(22)8-6-17/h2-8,13,20H,9-12,14-15H2,1H3,(H2,23,24,25)
InChIKeyUDNMPFYYMNVTEG-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.47
Rot. Bonds7

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

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111312314) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
PubChem CID111312314
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H26FN5O3/c1-23-21(24-14-16-3-2-4-19(13-16)27(28)29)25-15-20(26-9-11-30-12-10-26)17-5-7-18(22)8-6-17/h2-8,13,20H,9-12,14-15H2,1H3,(H2,23,24,25)
InChIKeyUDNMPFYYMNVTEG-UHFFFAOYSA-N
XLogP2.47
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine (CID 111312314) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine is C/N=C(/NCc1cccc([N+](=O)[O-])c1)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is UDNMPFYYMNVTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-23-21(24-14-16-3-2-4-19(13-16)27(28)29)25-15-20(26-9-11-30-12-10-26)17-5-7-18(22)8-6-17/h2-8,13,20H,9-12,14-15H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 415.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111312314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).