1,1-diethyl-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine;hydroiodide

C15H27IN4 — CID 111911239

IUPAC1,1-diethyl-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC(c1cccnc1)C(C)C.I
InChIInChI=1S/C15H26N4.HI/c1-5-19(6-2)15(16)18-11-14(12(3)4)13-8-7-9-17-10-13;/h7-10,12,14H,5-6,11H2,1-4H3,(H2,16,18);1H
InChIKeyHRXANZBOJBAHTK-UHFFFAOYSA-N
MW390.31 g/mol
LogP3.10
Rot. Bonds6

About 1,1-diethyl-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine;hydroiodide

1,1-diethyl-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine;hydroiodide (PubChem CID 111911239) has the molecular formula C15H27IN4 and a molecular weight of 390.31 g/mol. Its IUPAC name is 1,1-diethyl-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine;hydroiodide
PubChem CID111911239
Molecular FormulaC15H27IN4
Molecular Weight390.31 g/mol
Exact Mass390.13
IUPAC Name1,1-diethyl-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC(c1cccnc1)C(C)C.I
InChIInChI=1S/C15H26N4.HI/c1-5-19(6-2)15(16)18-11-14(12(3)4)13-8-7-9-17-10-13;/h7-10,12,14H,5-6,11H2,1-4H3,(H2,16,18);1H
InChIKeyHRXANZBOJBAHTK-UHFFFAOYSA-N
XLogP3.10
TPSA54.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
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 1,1-diethyl-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine;hydroiodide (CID 111911239) is 1,1-diethyl-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine;hydroiodide is CCN(CC)/C(N)=N/CC(c1cccnc1)C(C)C.I.
What is the InChIKey of 1,1-diethyl-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine;hydroiodide?
The InChIKey is HRXANZBOJBAHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4.HI/c1-5-19(6-2)15(16)18-11-14(12(3)4)13-8-7-9-17-10-13;/h7-10,12,14H,5-6,11H2,1-4H3,(H2,16,18);1H.
What are the key properties of 1,1-diethyl-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine;hydroiodide?
1,1-diethyl-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine;hydroiodide has a molecular weight of 390.31 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-(3-methyl-2-pyridin-3-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111911239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).