1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine

C18H30N4O3S — CID 111072757

IUPAC1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
SMILESCC(C)CCN/C(N)=N/Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C18H30N4O3S/c1-14(2)9-10-20-18(19)21-12-15-5-7-17(8-6-15)26(23,24)22-13-16-4-3-11-25-16/h5-8,14,16,22H,3-4,9-13H2,1-2H3,(H3,19,20,21)
InChIKeyTYXIYMPWXPUFFI-UHFFFAOYSA-N
MW382.53 g/mol
LogP1.59
Rot. Bonds9

About 1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine

1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111072757) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111072757
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
SMILESCC(C)CCN/C(N)=N/Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C18H30N4O3S/c1-14(2)9-10-20-18(19)21-12-15-5-7-17(8-6-15)26(23,24)22-13-16-4-3-11-25-16/h5-8,14,16,22H,3-4,9-13H2,1-2H3,(H3,19,20,21)
InChIKeyTYXIYMPWXPUFFI-UHFFFAOYSA-N
XLogP1.59
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111072778
1-(cyclobutylmethyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111072803
1-butan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110920675
1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111072754
1-ethyl-3-(2-methylpropyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111180713
2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110917508
1-ethyl-3-heptan-2-yl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111194919
1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111849151
1-ethyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136046
2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine
CID 95292400
1-(3-methylbutyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111494980
(2S)-2-amino-3-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]butanamide;hydrochloride
CID 119296363

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine (CID 111072757) is 1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine is CC(C)CCN/C(N)=N/Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1.
What is the InChIKey of 1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is TYXIYMPWXPUFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-14(2)9-10-20-18(19)21-12-15-5-7-17(8-6-15)26(23,24)22-13-16-4-3-11-25-16/h5-8,14,16,22H,3-4,9-13H2,1-2H3,(H3,19,20,21).
What are the key properties of 1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 382.53 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111072757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).