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

C22H29N3O2S — CID 111854742

IUPAC1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C22H29N3O2S/c1-3-23-21(24-16-18-10-12-20(13-11-18)28(2,26)27)25-17-22(14-7-15-22)19-8-5-4-6-9-19/h4-6,8-13H,3,7,14-17H2,1-2H3,(H2,23,24,25)
InChIKeyRDYSFDDHTLXHGY-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.27
Rot. Bonds7

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

1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine (PubChem CID 111854742) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
PubChem CID111854742
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C22H29N3O2S/c1-3-23-21(24-16-18-10-12-20(13-11-18)28(2,26)27)25-17-22(14-7-15-22)19-8-5-4-6-9-19/h4-6,8-13H,3,7,14-17H2,1-2H3,(H2,23,24,25)
InChIKeyRDYSFDDHTLXHGY-UHFFFAOYSA-N
XLogP3.27
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.27
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-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111854741
4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111852467
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855075
1-ethyl-2-[(4-nitrophenyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856266
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111614851
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857387
2-[[ethylamino-[(1-phenylcyclobutyl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111364849
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111203066
1-ethyl-3-[(1-phenylcyclobutyl)methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111855362
N-[5-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide
CID 111852924
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111854882
N-ethyl-2-[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]acetamide
CID 111855792

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine (CID 111854742) is 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCC1(c2ccccc2)CCC1.
What is the InChIKey of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
The InChIKey is RDYSFDDHTLXHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-3-23-21(24-16-18-10-12-20(13-11-18)28(2,26)27)25-17-22(14-7-15-22)19-8-5-4-6-9-19/h4-6,8-13H,3,7,14-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine?
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine has a molecular weight of 399.56 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine is sourced from PubChem (CID 111854742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).