1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

C20H34FN5O3S — CID 111312520

IUPAC1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESCCN(CCCN/C(=N\C)NCC(c1ccc(F)cc1)N1CCOCC1)S(C)(=O)=O
InChIInChI=1S/C20H34FN5O3S/c1-4-26(30(3,27)28)11-5-10-23-20(22-2)24-16-19(25-12-14-29-15-13-25)17-6-8-18(21)9-7-17/h6-9,19H,4-5,10-16H2,1-3H3,(H2,22,23,24)
InChIKeyDYSOUDZHNWYLQW-UHFFFAOYSA-N
MW443.59 g/mol
LogP1.04
Rot. Bonds10

About 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (PubChem CID 111312520) has the molecular formula C20H34FN5O3S and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
PubChem CID111312520
Molecular FormulaC20H34FN5O3S
Molecular Weight443.59 g/mol
Exact Mass443.24
IUPAC Name1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESCCN(CCCN/C(=N\C)NCC(c1ccc(F)cc1)N1CCOCC1)S(C)(=O)=O
InChIInChI=1S/C20H34FN5O3S/c1-4-26(30(3,27)28)11-5-10-23-20(22-2)24-16-19(25-12-14-29-15-13-25)17-6-8-18(21)9-7-17/h6-9,19H,4-5,10-16H2,1-3H3,(H2,22,23,24)
InChIKeyDYSOUDZHNWYLQW-UHFFFAOYSA-N
XLogP1.04
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128576
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111248119
1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311805
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111312164
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978527
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111311826
ethyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111311742
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111713952
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935361
methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111311923
ethyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111311741

Frequently Asked Questions

What is the IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (CID 111312520) is 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is CCN(CCCN/C(=N\C)NCC(c1ccc(F)cc1)N1CCOCC1)S(C)(=O)=O.
What is the InChIKey of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The InChIKey is DYSOUDZHNWYLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FN5O3S/c1-4-26(30(3,27)28)11-5-10-23-20(22-2)24-16-19(25-12-14-29-15-13-25)17-6-8-18(21)9-7-17/h6-9,19H,4-5,10-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine has a molecular weight of 443.59 g/mol, XLogP of 1.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111312520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).