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

C20H25N3O2S — CID 111613630

IUPAC2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NC1CC1c1ccccc1
InChIInChI=1S/C20H25N3O2S/c1-21-20(23-19-14-18(19)16-6-4-3-5-7-16)22-13-12-15-8-10-17(11-9-15)26(2,24)25/h3-11,18-19H,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyIPPMLFQQBALYNK-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.35
Rot. Bonds6

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

2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine (PubChem CID 111613630) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine
PubChem CID111613630
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine
SMILESC/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NC1CC1c1ccccc1
InChIInChI=1S/C20H25N3O2S/c1-21-20(23-19-14-18(19)16-6-4-3-5-7-16)22-13-12-15-8-10-17(11-9-15)26(2,24)25/h3-11,18-19H,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyIPPMLFQQBALYNK-UHFFFAOYSA-N
XLogP2.35
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.35
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-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111791010
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613289
N-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631769
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(4-phenoxyphenyl)methyl]guanidine
CID 111614883
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111614851
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199230
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(naphthalen-2-ylmethyl)guanidine
CID 111613870
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111325579
1,2-dimethyl-3-(2-phenylcyclopropyl)guanidine
CID 110918454
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614160
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111794086
2-methyl-1-(2-phenylcyclopropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687893

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine (CID 111613630) is 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine is C/N=C(\NCCc1ccc(S(C)(=O)=O)cc1)NC1CC1c1ccccc1.
What is the InChIKey of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine?
The InChIKey is IPPMLFQQBALYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-21-20(23-19-14-18(19)16-6-4-3-5-7-16)22-13-12-15-8-10-17(11-9-15)26(2,24)25/h3-11,18-19H,12-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine?
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine has a molecular weight of 371.51 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-phenylcyclopropyl)guanidine is sourced from PubChem (CID 111613630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).