1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine

C17H35N5O2S — CID 111415245

IUPAC1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCN1CCCCC1
InChIInChI=1S/C17H35N5O2S/c1-3-18-17(19-9-14-21-10-5-4-6-11-21)20-15-16-7-12-22(13-8-16)25(2,23)24/h16H,3-15H2,1-2H3,(H2,18,19,20)
InChIKeyIYZITADTPQQCSU-UHFFFAOYSA-N
MW373.57 g/mol
LogP0.70
Rot. Bonds7

About 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine

1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111415245) has the molecular formula C17H35N5O2S and a molecular weight of 373.57 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
PubChem CID111415245
Molecular FormulaC17H35N5O2S
Molecular Weight373.57 g/mol
Exact Mass373.25
IUPAC Name1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCN1CCCCC1
InChIInChI=1S/C17H35N5O2S/c1-3-18-17(19-9-14-21-10-5-4-6-11-21)20-15-16-7-12-22(13-8-16)25(2,23)24/h16H,3-15H2,1-2H3,(H2,18,19,20)
InChIKeyIYZITADTPQQCSU-UHFFFAOYSA-N
XLogP0.70
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 50.70
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-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416078
1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111160966
1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110974734
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416081
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111415532
1-cyclopentyl-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110990936
1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109482486
2-(cyclopropylmethyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111870199
1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine
CID 111415167
2-(cyclopropylmethyl)-1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111869894
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111892320
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111279802

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine (CID 111415245) is 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NCCN1CCCCC1.
What is the InChIKey of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is IYZITADTPQQCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O2S/c1-3-18-17(19-9-14-21-10-5-4-6-11-21)20-15-16-7-12-22(13-8-16)25(2,23)24/h16H,3-15H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine?
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 373.57 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111415245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).