3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]guanidine

C17H34N4O2S — CID 109483119

IUPAC3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]guanidine
SMILESC=CCCCCCN(C)/C(=N/CC1CCN(S(C)(=O)=O)C1)NCC
InChIInChI=1S/C17H34N4O2S/c1-5-7-8-9-10-12-20(3)17(18-6-2)19-14-16-11-13-21(15-16)24(4,22)23/h5,16H,1,6-15H2,2-4H3,(H,18,19)
InChIKeyCTPISWJVIZLRMY-UHFFFAOYSA-N
MW358.55 g/mol
LogP1.91
Rot. Bonds10

About 3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]guanidine

3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 109483119) has the molecular formula C17H34N4O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]guanidine
PubChem CID109483119
Molecular FormulaC17H34N4O2S
Molecular Weight358.55 g/mol
Exact Mass358.24
IUPAC Name3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]guanidine
SMILESC=CCCCCCN(C)/C(=N/CC1CCN(S(C)(=O)=O)C1)NCC
InChIInChI=1S/C17H34N4O2S/c1-5-7-8-9-10-12-20(3)17(18-6-2)19-14-16-11-13-21(15-16)24(4,22)23/h5,16H,1,6-15H2,2-4H3,(H,18,19)
InChIKeyCTPISWJVIZLRMY-UHFFFAOYSA-N
XLogP1.91
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 109483847
3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109483318
3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 109497966
2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109484346
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484075
3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499511
N-cyclopropyl-2-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109484514
2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483981
3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-yloxy)propyl]guanidine
CID 109484377
2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484295
3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109484274
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111307426

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]guanidine (CID 109483119) is 3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]guanidine is C=CCCCCCN(C)/C(=N/CC1CCN(S(C)(=O)=O)C1)NCC.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is CTPISWJVIZLRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2S/c1-5-7-8-9-10-12-20(3)17(18-6-2)19-14-16-11-13-21(15-16)24(4,22)23/h5,16H,1,6-15H2,2-4H3,(H,18,19).
What are the key properties of 3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]guanidine?
3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 358.55 g/mol, XLogP of 1.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 109483119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).