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

C15H33N5O3S — CID 111931914

IUPAC1-[3-(methanesulfonamido)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCCCNS(C)(=O)=O)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C15H33N5O3S/c1-13(2)14(20-8-10-23-11-9-20)12-18-15(16-3)17-6-5-7-19-24(4,21)22/h13-14,19H,5-12H2,1-4H3,(H2,16,17,18)
InChIKeyDJVXTZOUYDSTJV-UHFFFAOYSA-N
MW363.53 g/mol
LogP-0.55
Rot. Bonds9

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

1-[3-(methanesulfonamido)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (PubChem CID 111931914) has the molecular formula C15H33N5O3S and a molecular weight of 363.53 g/mol. Its IUPAC name is 1-[3-(methanesulfonamido)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[3-(methanesulfonamido)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
PubChem CID111931914
Molecular FormulaC15H33N5O3S
Molecular Weight363.53 g/mol
Exact Mass363.23
IUPAC Name1-[3-(methanesulfonamido)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCCCNS(C)(=O)=O)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C15H33N5O3S/c1-13(2)14(20-8-10-23-11-9-20)12-18-15(16-3)17-6-5-7-19-24(4,21)22/h13-14,19H,5-12H2,1-4H3,(H2,16,17,18)
InChIKeyDJVXTZOUYDSTJV-UHFFFAOYSA-N
XLogP-0.55
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 5-0.55
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

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
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-pentylguanidine;hydroiodide
CID 111129208
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-propylguanidine
CID 111228645
tert-butyl N-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886554
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179247
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930568
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931706
N-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111930582
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644393
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930176
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111693784

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methanesulfonamido)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[3-(methanesulfonamido)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine (CID 111931914) is 1-[3-(methanesulfonamido)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[3-(methanesulfonamido)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[3-(methanesulfonamido)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is C/N=C(\NCCCNS(C)(=O)=O)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of 1-[3-(methanesulfonamido)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The InChIKey is DJVXTZOUYDSTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N5O3S/c1-13(2)14(20-8-10-23-11-9-20)12-18-15(16-3)17-6-5-7-19-24(4,21)22/h13-14,19H,5-12H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[3-(methanesulfonamido)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine has a molecular weight of 363.53 g/mol, XLogP of -0.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methanesulfonamido)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111931914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).