1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine

C17H37N5O3S — CID 111931584

IUPAC1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCNS(=O)(=O)CC
InChIInChI=1S/C17H37N5O3S/c1-5-18-17(19-8-7-9-21-26(23,24)6-2)20-14-16(15(3)4)22-10-12-25-13-11-22/h15-16,21H,5-14H2,1-4H3,(H2,18,19,20)
InChIKeyYJUDVOLXDMJNEW-UHFFFAOYSA-N
MW391.58 g/mol
LogP0.23
Rot. Bonds11

About 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine

1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine (PubChem CID 111931584) has the molecular formula C17H37N5O3S and a molecular weight of 391.58 g/mol. Its IUPAC name is 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
PubChem CID111931584
Molecular FormulaC17H37N5O3S
Molecular Weight391.58 g/mol
Exact Mass391.26
IUPAC Name1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCNS(=O)(=O)CC
InChIInChI=1S/C17H37N5O3S/c1-5-18-17(19-8-7-9-21-26(23,24)6-2)20-14-16(15(3)4)22-10-12-25-13-11-22/h15-16,21H,5-14H2,1-4H3,(H2,18,19,20)
InChIKeyYJUDVOLXDMJNEW-UHFFFAOYSA-N
XLogP0.23
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 50.23
H-Bond Donors ≤ 53
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-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972920
tert-butyl N-[3-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886656
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188264
1-(4-ethoxybutyl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931884
1-ethyl-3-(2-methoxyethyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110942554
1-ethyl-3-(2-methoxyethyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 110942553
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402444
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111311656
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931992
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931943
1-(2-cyclopropylethyl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111604738
N-cyclopropyl-4-[[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111930647

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine (CID 111931584) is 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine is CCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCNS(=O)(=O)CC.
What is the InChIKey of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The InChIKey is YJUDVOLXDMJNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N5O3S/c1-5-18-17(19-8-7-9-21-26(23,24)6-2)20-14-16(15(3)4)22-10-12-25-13-11-22/h15-16,21H,5-14H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine has a molecular weight of 391.58 g/mol, XLogP of 0.23, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111931584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).