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

C19H32N4O3S — CID 111931706

IUPAC1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C19H32N4O3S/c1-16(2)18(23-10-12-26-13-11-23)15-22-19(20-3)21-9-14-27(24,25)17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3,(H2,20,21,22)
InChIKeyOMXRGCQZXGOUBC-UHFFFAOYSA-N
MW396.56 g/mol
LogP0.98
Rot. Bonds8

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

1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (PubChem CID 111931706) has the molecular formula C19H32N4O3S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
PubChem CID111931706
Molecular FormulaC19H32N4O3S
Molecular Weight396.56 g/mol
Exact Mass396.22
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C19H32N4O3S/c1-16(2)18(23-10-12-26-13-11-23)15-22-19(20-3)21-9-14-27(24,25)17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3,(H2,20,21,22)
InChIKeyOMXRGCQZXGOUBC-UHFFFAOYSA-N
XLogP0.98
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 50.98
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'}

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Related Compounds

1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930568
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930176
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111930526
1-(2-ethylsulfonylethyl)-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111932030
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931760
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342370
2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-N-phenylacetamide
CID 111930245
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-propylguanidine
CID 111228645
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247
N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111930887
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931914
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936874

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (CID 111931706) is 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is C/N=C(/NCCS(=O)(=O)c1ccccc1)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The InChIKey is OMXRGCQZXGOUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S/c1-16(2)18(23-10-12-26-13-11-23)15-22-19(20-3)21-9-14-27(24,25)17-7-5-4-6-8-17/h4-8,16,18H,9-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine has a molecular weight of 396.56 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111931706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).