1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine

C20H39N5O — CID 111568209

IUPAC1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESCCC1CCCCN1CCN/C(=N/C)NCCC(=O)N1CCCC(C)C1
InChIInChI=1S/C20H39N5O/c1-4-18-9-5-6-13-24(18)15-12-23-20(21-3)22-11-10-19(26)25-14-7-8-17(2)16-25/h17-18H,4-16H2,1-3H3,(H2,21,22,23)
InChIKeyIHBZGDVEYHVXIQ-UHFFFAOYSA-N
MW365.57 g/mol
LogP2.06
Rot. Bonds7

About 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine

1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine (PubChem CID 111568209) has the molecular formula C20H39N5O and a molecular weight of 365.57 g/mol. Its IUPAC name is 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
PubChem CID111568209
Molecular FormulaC20H39N5O
Molecular Weight365.57 g/mol
Exact Mass365.32
IUPAC Name1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESCCC1CCCCN1CCN/C(=N/C)NCCC(=O)N1CCCC(C)C1
InChIInChI=1S/C20H39N5O/c1-4-18-9-5-6-13-24(18)15-12-23-20(21-3)22-11-10-19(26)25-14-7-8-17(2)16-25/h17-18H,4-16H2,1-3H3,(H2,21,22,23)
InChIKeyIHBZGDVEYHVXIQ-UHFFFAOYSA-N
XLogP2.06
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.57
LogP ≤ 52.06
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-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111162197
1-(cyclopropylmethyl)-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111568492
2-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111567802
1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111568032
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111404802
1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111567843
1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 110953435
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 110998832
1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111567842
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111568116
N-benzyl-3-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111568195
N',3,5-trimethyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperidine-1-carboximidamide;hydroiodide
CID 111154717

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The IUPAC name of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine (CID 111568209) is 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine.
What is the SMILES notation for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The canonical SMILES for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine is CCC1CCCCN1CCN/C(=N/C)NCCC(=O)N1CCCC(C)C1.
What is the InChIKey of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The InChIKey is IHBZGDVEYHVXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O/c1-4-18-9-5-6-13-24(18)15-12-23-20(21-3)22-11-10-19(26)25-14-7-8-17(2)16-25/h17-18H,4-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine has a molecular weight of 365.57 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethylpiperidin-1-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine is sourced from PubChem (CID 111568209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).