2-[2-(4-methylpiperidin-1-yl)propyl]-1-prop-2-enylguanidine

C13H26N4 — CID 110916752

IUPAC2-[2-(4-methylpiperidin-1-yl)propyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CC(C)N1CCC(C)CC1
InChIInChI=1S/C13H26N4/c1-4-7-15-13(14)16-10-12(3)17-8-5-11(2)6-9-17/h4,11-12H,1,5-10H2,2-3H3,(H3,14,15,16)
InChIKeyAOIIDWAHWYYVDO-UHFFFAOYSA-N
MW238.38 g/mol
LogP1.20
Rot. Bonds5

About 2-[2-(4-methylpiperidin-1-yl)propyl]-1-prop-2-enylguanidine

2-[2-(4-methylpiperidin-1-yl)propyl]-1-prop-2-enylguanidine (PubChem CID 110916752) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is 2-[2-(4-methylpiperidin-1-yl)propyl]-1-prop-2-enylguanidine.

Molecular Properties

Compound Name2-[2-(4-methylpiperidin-1-yl)propyl]-1-prop-2-enylguanidine
PubChem CID110916752
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC Name2-[2-(4-methylpiperidin-1-yl)propyl]-1-prop-2-enylguanidine
SMILESC=CCN/C(N)=N/CC(C)N1CCC(C)CC1
InChIInChI=1S/C13H26N4/c1-4-7-15-13(14)16-10-12(3)17-8-5-11(2)6-9-17/h4,11-12H,1,5-10H2,2-3H3,(H3,14,15,16)
InChIKeyAOIIDWAHWYYVDO-UHFFFAOYSA-N
XLogP1.20
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 51.20
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperidin-1-yl)propyl]-1-prop-2-enylguanidine?
The IUPAC name of 2-[2-(4-methylpiperidin-1-yl)propyl]-1-prop-2-enylguanidine (CID 110916752) is 2-[2-(4-methylpiperidin-1-yl)propyl]-1-prop-2-enylguanidine.
What is the SMILES notation for 2-[2-(4-methylpiperidin-1-yl)propyl]-1-prop-2-enylguanidine?
The canonical SMILES for 2-[2-(4-methylpiperidin-1-yl)propyl]-1-prop-2-enylguanidine is C=CCN/C(N)=N/CC(C)N1CCC(C)CC1.
What is the InChIKey of 2-[2-(4-methylpiperidin-1-yl)propyl]-1-prop-2-enylguanidine?
The InChIKey is AOIIDWAHWYYVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-4-7-15-13(14)16-10-12(3)17-8-5-11(2)6-9-17/h4,11-12H,1,5-10H2,2-3H3,(H3,14,15,16).
What are the key properties of 2-[2-(4-methylpiperidin-1-yl)propyl]-1-prop-2-enylguanidine?
2-[2-(4-methylpiperidin-1-yl)propyl]-1-prop-2-enylguanidine has a molecular weight of 238.38 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperidin-1-yl)propyl]-1-prop-2-enylguanidine is sourced from PubChem (CID 110916752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).