1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C16H25N3O2S — CID 111791010

IUPAC1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NC1CCCC1
InChIInChI=1S/C16H25N3O2S/c1-17-16(19-14-5-3-4-6-14)18-12-11-13-7-9-15(10-8-13)22(2,20)21/h7-10,14H,3-6,11-12H2,1-2H3,(H2,17,18,19)
InChIKeyQZODTTXIEUOQCF-UHFFFAOYSA-N
MW323.46 g/mol
LogP1.74
Rot. Bonds5

About 1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111791010) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111791010
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NC1CCCC1
InChIInChI=1S/C16H25N3O2S/c1-17-16(19-14-5-3-4-6-14)18-12-11-13-7-9-15(10-8-13)22(2,20)21/h7-10,14H,3-6,11-12H2,1-2H3,(H2,17,18,19)
InChIKeyQZODTTXIEUOQCF-UHFFFAOYSA-N
XLogP1.74
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-benzylpiperidin-4-yl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613289
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613481
1-cyclopentyl-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 110991193
2-cyclohexyl-N-[2-[[N'-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111614545
methyl 4-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzoate
CID 110958927
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine
CID 111613630
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111614044
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614773
1-cyclopentyl-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 110990646
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111614851
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614290
1-(2-ethoxyethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614093

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111791010) is 1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is C/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is QZODTTXIEUOQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-17-16(19-14-5-3-4-6-14)18-12-11-13-7-9-15(10-8-13)22(2,20)21/h7-10,14H,3-6,11-12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 323.46 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111791010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).