1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine

C20H31FN4O2S — CID 109444489

IUPAC1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCN(CC1CC1)C1CC1)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C20H31FN4O2S/c1-22-20(23-9-10-25(19-7-8-19)13-15-3-4-15)24-12-17-11-18(21)6-5-16(17)14-28(2,26)27/h5-6,11,15,19H,3-4,7-10,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyJRAXKYKXNOUJRR-UHFFFAOYSA-N
MW410.56 g/mol
LogP1.91
Rot. Bonds10

About 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine

1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 109444489) has the molecular formula C20H31FN4O2S and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
PubChem CID109444489
Molecular FormulaC20H31FN4O2S
Molecular Weight410.56 g/mol
Exact Mass410.22
IUPAC Name1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCN(CC1CC1)C1CC1)NCc1cc(F)ccc1CS(C)(=O)=O
InChIInChI=1S/C20H31FN4O2S/c1-22-20(23-9-10-25(19-7-8-19)13-15-3-4-15)24-12-17-11-18(21)6-5-16(17)14-28(2,26)27/h5-6,11,15,19H,3-4,7-10,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyJRAXKYKXNOUJRR-UHFFFAOYSA-N
XLogP1.91
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 51.91
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'}

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Related Compounds

1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445336
1-[3-(cyclopropylmethoxy)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109444796
1-(4-cyclopentylbutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109446422
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine
CID 109446219
1-cyclopropyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 111824714
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109445160
3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109444444
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215654
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 111824654
1-(3,3-dimethylbutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445696
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-hexyl-2-methylguanidine
CID 109446005
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 109445953

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine (CID 109444489) is 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine is C/N=C(\NCCN(CC1CC1)C1CC1)NCc1cc(F)ccc1CS(C)(=O)=O.
What is the InChIKey of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is JRAXKYKXNOUJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O2S/c1-22-20(23-9-10-25(19-7-8-19)13-15-3-4-15)24-12-17-11-18(21)6-5-16(17)14-28(2,26)27/h5-6,11,15,19H,3-4,7-10,12-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 410.56 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 109444489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).