2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-(2-phenylpropyl)guanidine

C18H29N3O3S — CID 111796266

IUPAC2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-(2-phenylpropyl)guanidine
SMILESC/N=C(\NCC(C)c1ccccc1)NCC1(S(C)(=O)=O)CCOCC1
InChIInChI=1S/C18H29N3O3S/c1-15(16-7-5-4-6-8-16)13-20-17(19-2)21-14-18(25(3,22)23)9-11-24-12-10-18/h4-8,15H,9-14H2,1-3H3,(H2,19,20,21)
InChIKeyNIOYHUOQAAXLTK-UHFFFAOYSA-N
MW367.51 g/mol
LogP1.55
Rot. Bonds6

About 2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-(2-phenylpropyl)guanidine

2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-(2-phenylpropyl)guanidine (PubChem CID 111796266) has the molecular formula C18H29N3O3S and a molecular weight of 367.51 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-(2-phenylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-(2-phenylpropyl)guanidine
PubChem CID111796266
Molecular FormulaC18H29N3O3S
Molecular Weight367.51 g/mol
Exact Mass367.19
IUPAC Name2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-(2-phenylpropyl)guanidine
SMILESC/N=C(\NCC(C)c1ccccc1)NCC1(S(C)(=O)=O)CCOCC1
InChIInChI=1S/C18H29N3O3S/c1-15(16-7-5-4-6-8-16)13-20-17(19-2)21-14-18(25(3,22)23)9-11-24-12-10-18/h4-8,15H,9-14H2,1-3H3,(H2,19,20,21)
InChIKeyNIOYHUOQAAXLTK-UHFFFAOYSA-N
XLogP1.55
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 51.55
H-Bond Donors ≤ 52
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

2-methyl-1-(2-phenylpropyl)-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111838498
2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111796711
1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
CID 111444517
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342370
1-(2-ethylsulfonylethyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343040
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111790792
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342891
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine
CID 110953982
2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111797561
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111343423
1-benzyl-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 110953981
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-(2-phenylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-(2-phenylpropyl)guanidine (CID 111796266) is 2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-(2-phenylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-(2-phenylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-(2-phenylpropyl)guanidine is C/N=C(\NCC(C)c1ccccc1)NCC1(S(C)(=O)=O)CCOCC1.
What is the InChIKey of 2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-(2-phenylpropyl)guanidine?
The InChIKey is NIOYHUOQAAXLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-15(16-7-5-4-6-8-16)13-20-17(19-2)21-14-18(25(3,22)23)9-11-24-12-10-18/h4-8,15H,9-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-(2-phenylpropyl)guanidine?
2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-(2-phenylpropyl)guanidine has a molecular weight of 367.51 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-(2-phenylpropyl)guanidine is sourced from PubChem (CID 111796266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).