2-(3-benzylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine

C18H30N4O3S — CID 111065206

IUPAC2-(3-benzylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine
SMILESN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCCN1CCOCC1
InChIInChI=1S/C18H30N4O3S/c19-18(20-8-4-10-22-11-13-25-14-12-22)21-9-5-15-26(23,24)16-17-6-2-1-3-7-17/h1-3,6-7H,4-5,8-16H2,(H3,19,20,21)
InChIKeyKOVLZFMRPWCKCI-UHFFFAOYSA-N
MW382.53 g/mol
LogP0.62
Rot. Bonds10

About 2-(3-benzylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine

2-(3-benzylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111065206) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-(3-benzylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-(3-benzylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111065206
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name2-(3-benzylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine
SMILESN/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCCN1CCOCC1
InChIInChI=1S/C18H30N4O3S/c19-18(20-8-4-10-22-11-13-25-14-12-22)21-9-5-15-26(23,24)16-17-6-2-1-3-7-17/h1-3,6-7H,4-5,8-16H2,(H3,19,20,21)
InChIKeyKOVLZFMRPWCKCI-UHFFFAOYSA-N
XLogP0.62
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 50.62
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

2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187965
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187964
2-(3-benzylsulfonylpropyl)-1-butylguanidine
CID 111065172
N'-(3-benzylsulfonylpropyl)morpholine-4-carboximidamide
CID 111065176
1-(3-morpholin-4-ylpropyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111074310
1-[2-[benzyl(methyl)amino]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111078725
1-(3-morpholin-4-ylpropyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018535
2-(3-morpholin-4-ylpropyl)-1-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111068945
2-[3-(4-hydroxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111816056
2-[3-(3-bromophenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111807979
1-[4-(N-methylanilino)butyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111078602
2-(3-morpholin-4-ylpropyl)-1-(2-naphthalen-2-ylethyl)guanidine
CID 111069794

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-(3-benzylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine (CID 111065206) is 2-(3-benzylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-(3-benzylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-(3-benzylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine is N/C(=N\CCCS(=O)(=O)Cc1ccccc1)NCCCN1CCOCC1.
What is the InChIKey of 2-(3-benzylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is KOVLZFMRPWCKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S/c19-18(20-8-4-10-22-11-13-25-14-12-22)21-9-5-15-26(23,24)16-17-6-2-1-3-7-17/h1-3,6-7H,4-5,8-16H2,(H3,19,20,21).
What are the key properties of 2-(3-benzylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine?
2-(3-benzylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 382.53 g/mol, XLogP of 0.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111065206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).