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

C24H33N3O3S — CID 111614749

IUPAC1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCC1(c2ccccc2OC)CCCC1
InChIInChI=1S/C24H33N3O3S/c1-25-23(26-17-14-19-10-12-20(13-11-19)31(3,28)29)27-18-24(15-6-7-16-24)21-8-4-5-9-22(21)30-2/h4-5,8-13H,6-7,14-18H2,1-3H3,(H2,25,26,27)
InChIKeyDAOOWTXWZLOQLS-UHFFFAOYSA-N
MW443.61 g/mol
LogP3.32
Rot. Bonds8

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

1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111614749) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111614749
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCC1(c2ccccc2OC)CCCC1
InChIInChI=1S/C24H33N3O3S/c1-25-23(26-17-14-19-10-12-20(13-11-19)31(3,28)29)27-18-24(15-6-7-16-24)21-8-4-5-9-22(21)30-2/h4-5,8-13H,6-7,14-18H2,1-3H3,(H2,25,26,27)
InChIKeyDAOOWTXWZLOQLS-UHFFFAOYSA-N
XLogP3.32
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.32
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'}

Analyze 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111614851
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614566
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613234
1-(3-ethoxypropyl)-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methylguanidine
CID 111223283
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905894
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471275
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855075
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613160
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613512
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629484
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111169818
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967683

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111614749) is 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is C/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NCC1(c2ccccc2OC)CCCC1.
What is the InChIKey of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is DAOOWTXWZLOQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-25-23(26-17-14-19-10-12-20(13-11-19)31(3,28)29)27-18-24(15-6-7-16-24)21-8-4-5-9-22(21)30-2/h4-5,8-13H,6-7,14-18H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 443.61 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111614749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).