1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-propan-2-ylguanidine;hydroiodide

C15H31IN4O — CID 111126138

IUPAC1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCCC1C)NC(C)C.I
InChIInChI=1S/C15H30N4O.HI/c1-5-16-15(18-12(2)3)17-10-9-14(20)19-11-7-6-8-13(19)4;/h12-13H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyGHVZLKUQTBUKIS-UHFFFAOYSA-N
MW410.34 g/mol
LogP2.36
Rot. Bonds5

About 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-propan-2-ylguanidine;hydroiodide

1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111126138) has the molecular formula C15H31IN4O and a molecular weight of 410.34 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111126138
Molecular FormulaC15H31IN4O
Molecular Weight410.34 g/mol
Exact Mass410.15
IUPAC Name1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCCC1C)NC(C)C.I
InChIInChI=1S/C15H30N4O.HI/c1-5-16-15(18-12(2)3)17-10-9-14(20)19-11-7-6-8-13(19)4;/h12-13H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyGHVZLKUQTBUKIS-UHFFFAOYSA-N
XLogP2.36
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-propan-2-ylguanidine;hydroiodide (CID 111126138) is 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\CCC(=O)N1CCCCC1C)NC(C)C.I.
What is the InChIKey of 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is GHVZLKUQTBUKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O.HI/c1-5-16-15(18-12(2)3)17-10-9-14(20)19-11-7-6-8-13(19)4;/h12-13H,5-11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-propan-2-ylguanidine;hydroiodide?
1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 410.34 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111126138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).