1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

C18H38N4O3S — CID 111634885

IUPAC1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(/NCC1CN(CC(C)C)CCO1)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C18H38N4O3S/c1-15(2)12-22-8-9-25-16(13-22)11-20-17(19-5)21-14-18(3,4)7-10-26(6,23)24/h15-16H,7-14H2,1-6H3,(H2,19,20,21)
InChIKeyMJTLFFJELGRKEA-UHFFFAOYSA-N
MW390.59 g/mol
LogP0.97
Rot. Bonds9

About 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111634885) has the molecular formula C18H38N4O3S and a molecular weight of 390.59 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111634885
Molecular FormulaC18H38N4O3S
Molecular Weight390.59 g/mol
Exact Mass390.27
IUPAC Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(/NCC1CN(CC(C)C)CCO1)NCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C18H38N4O3S/c1-15(2)12-22-8-9-25-16(13-22)11-20-17(19-5)21-14-18(3,4)7-10-26(6,23)24/h15-16H,7-14H2,1-6H3,(H2,19,20,21)
InChIKeyMJTLFFJELGRKEA-UHFFFAOYSA-N
XLogP0.97
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.59
LogP ≤ 50.97
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-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111634884
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111573590
1-(2-ethylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369441
1-(cyclopropylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368833
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111368935
2-methyl-1-(4-methylpentyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369605
N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide
CID 111369639
methyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111368840
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111369917
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111324994
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369903
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111578310

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111634885) is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is C/N=C(/NCC1CN(CC(C)C)CCO1)NCC(C)(C)CCS(C)(=O)=O.
What is the InChIKey of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is MJTLFFJELGRKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O3S/c1-15(2)12-22-8-9-25-16(13-22)11-20-17(19-5)21-14-18(3,4)7-10-26(6,23)24/h15-16H,7-14H2,1-6H3,(H2,19,20,21).
What are the key properties of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 390.59 g/mol, XLogP of 0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111634885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).