1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C18H30N4O2S — CID 111614290

IUPAC1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCC(C)N(C)C1CC1
InChIInChI=1S/C18H30N4O2S/c1-14(22(3)16-7-8-16)13-21-18(19-2)20-12-11-15-5-9-17(10-6-15)25(4,23)24/h5-6,9-10,14,16H,7-8,11-13H2,1-4H3,(H2,19,20,21)
InChIKeyMDPHKNHSQOMFOL-UHFFFAOYSA-N
MW366.53 g/mol
LogP1.28
Rot. Bonds8

About 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111614290) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111614290
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCC(C)N(C)C1CC1
InChIInChI=1S/C18H30N4O2S/c1-14(22(3)16-7-8-16)13-21-18(19-2)20-12-11-15-5-9-17(10-6-15)25(4,23)24/h5-6,9-10,14,16H,7-8,11-13H2,1-4H3,(H2,19,20,21)
InChIKeyMDPHKNHSQOMFOL-UHFFFAOYSA-N
XLogP1.28
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 51.28
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

1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614794
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613349
1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613242
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613213
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111986619
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613481
1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111791010
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228600
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613837
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613236
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194627
1-[7-(dimethylamino)heptyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614275

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111614290) is 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCC(C)N(C)C1CC1.
What is the InChIKey of 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is MDPHKNHSQOMFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-14(22(3)16-7-8-16)13-21-18(19-2)20-12-11-15-5-9-17(10-6-15)25(4,23)24/h5-6,9-10,14,16H,7-8,11-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 366.53 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111614290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).