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

C19H32N4O3S — CID 111613213

IUPAC1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCCN(CCOC)C1CC1
InChIInChI=1S/C19H32N4O3S/c1-20-19(22-12-13-23(14-15-26-2)17-6-7-17)21-11-10-16-4-8-18(9-5-16)27(3,24)25/h4-5,8-9,17H,6-7,10-15H2,1-3H3,(H2,20,21,22)
InChIKeyRCIBXRHTJVOSSF-UHFFFAOYSA-N
MW396.56 g/mol
LogP0.91
Rot. Bonds11

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

1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111613213) has the molecular formula C19H32N4O3S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111613213
Molecular FormulaC19H32N4O3S
Molecular Weight396.56 g/mol
Exact Mass396.22
IUPAC Name1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCCN(CCOC)C1CC1
InChIInChI=1S/C19H32N4O3S/c1-20-19(22-12-13-23(14-15-26-2)17-6-7-17)21-11-10-16-4-8-18(9-5-16)27(3,24)25/h4-5,8-9,17H,6-7,10-15H2,1-3H3,(H2,20,21,22)
InChIKeyRCIBXRHTJVOSSF-UHFFFAOYSA-N
XLogP0.91
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 50.91
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-(4-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111196783
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine
CID 111380469
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588606
1-[2-(2-chlorophenyl)ethyl]-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine
CID 111883087
3-[2-[[N-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633096
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614290
1-butyl-3-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methylguanidine
CID 111149772
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394243
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613481
1-(2-ethoxyethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614093
1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111791010
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941146

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111613213) is 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCCN(CCOC)C1CC1.
What is the InChIKey of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is RCIBXRHTJVOSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S/c1-20-19(22-12-13-23(14-15-26-2)17-6-7-17)21-11-10-16-4-8-18(9-5-16)27(3,24)25/h4-5,8-9,17H,6-7,10-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 396.56 g/mol, XLogP of 0.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111613213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).