2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;1-methylsulfonylnaphthalene

C20H30N4O2S — CID 157172058

IUPAC2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;1-methylsulfonylnaphthalene
SMILESCN1CCC(CCN=C(N)N)CC1.CS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C11H10O2S.C9H20N4/c1-14(12,13)11-8-4-6-9-5-2-3-7-10(9)11;1-13-6-3-8(4-7-13)2-5-12-9(10)11/h2-8H,1H3;8H,2-7H2,1H3,(H4,10,11,12)
InChIKeyANOUYJVXTVXRNK-UHFFFAOYSA-N
MW390.55 g/mol
LogP2.23
Rot. Bonds4

About 2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;1-methylsulfonylnaphthalene

2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;1-methylsulfonylnaphthalene (PubChem CID 157172058) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;1-methylsulfonylnaphthalene.

Molecular Properties

Compound Name2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;1-methylsulfonylnaphthalene
PubChem CID157172058
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;1-methylsulfonylnaphthalene
SMILESCN1CCC(CCN=C(N)N)CC1.CS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C11H10O2S.C9H20N4/c1-14(12,13)11-8-4-6-9-5-2-3-7-10(9)11;1-13-6-3-8(4-7-13)2-5-12-9(10)11/h2-8H,1H3;8H,2-7H2,1H3,(H4,10,11,12)
InChIKeyANOUYJVXTVXRNK-UHFFFAOYSA-N
XLogP2.23
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;1-methylsulfonylnaphthalene?
The IUPAC name of 2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;1-methylsulfonylnaphthalene (CID 157172058) is 2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;1-methylsulfonylnaphthalene.
What is the SMILES notation for 2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;1-methylsulfonylnaphthalene?
The canonical SMILES for 2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;1-methylsulfonylnaphthalene is CN1CCC(CCN=C(N)N)CC1.CS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;1-methylsulfonylnaphthalene?
The InChIKey is ANOUYJVXTVXRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S.C9H20N4/c1-14(12,13)11-8-4-6-9-5-2-3-7-10(9)11;1-13-6-3-8(4-7-13)2-5-12-9(10)11/h2-8H,1H3;8H,2-7H2,1H3,(H4,10,11,12).
What are the key properties of 2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;1-methylsulfonylnaphthalene?
2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;1-methylsulfonylnaphthalene has a molecular weight of 390.55 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;1-methylsulfonylnaphthalene is sourced from PubChem (CID 157172058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).