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

C22H28FN5O3 — CID 111312456

IUPAC1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C22H28FN5O3/c1-2-24-22(25-15-17-4-3-5-20(14-17)28(29)30)26-16-21(27-10-12-31-13-11-27)18-6-8-19(23)9-7-18/h3-9,14,21H,2,10-13,15-16H2,1H3,(H2,24,25,26)
InChIKeyHKMPKCBWTBBDTP-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.86
Rot. Bonds8

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

1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111312456) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine
PubChem CID111312456
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCC(c1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C22H28FN5O3/c1-2-24-22(25-15-17-4-3-5-20(14-17)28(29)30)26-16-21(27-10-12-31-13-11-27)18-6-8-19(23)9-7-18/h3-9,14,21H,2,10-13,15-16H2,1H3,(H2,24,25,26)
InChIKeyHKMPKCBWTBBDTP-UHFFFAOYSA-N
XLogP2.86
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.86
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-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine (CID 111312456) is 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)NCC(c1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is HKMPKCBWTBBDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-2-24-22(25-15-17-4-3-5-20(14-17)28(29)30)26-16-21(27-10-12-31-13-11-27)18-6-8-19(23)9-7-18/h3-9,14,21H,2,10-13,15-16H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine?
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 429.50 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111312456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).