1-heptan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

C18H33IN4O — CID 111195161

IUPAC1-heptan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCCCCn1ccccc1=O.I
InChIInChI=1S/C18H32N4O.HI/c1-4-5-6-11-16(2)21-18(19-3)20-13-8-10-15-22-14-9-7-12-17(22)23;/h7,9,12,14,16H,4-6,8,10-11,13,15H2,1-3H3,(H2,19,20,21);1H
InChIKeyQMHNFBJCSJGPKT-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.38
Rot. Bonds10

About 1-heptan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide

1-heptan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (PubChem CID 111195161) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 1-heptan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-heptan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
PubChem CID111195161
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name1-heptan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N\C)NCCCCn1ccccc1=O.I
InChIInChI=1S/C18H32N4O.HI/c1-4-5-6-11-16(2)21-18(19-3)20-13-8-10-15-22-14-9-7-12-17(22)23;/h7,9,12,14,16H,4-6,8,10-11,13,15H2,1-3H3,(H2,19,20,21);1H
InChIKeyQMHNFBJCSJGPKT-UHFFFAOYSA-N
XLogP3.38
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 110943652
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126471
1,2-dimethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 75526639
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111400893
2-methyl-1-[(2-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111359357
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111828822
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402961
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111391148
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111678589
1-(3-hydroxybutyl)-3-[4-(2-oxo-1-pyridinyl)butyl]urea
CID 111338596
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013834
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111680705

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-heptan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide (CID 111195161) is 1-heptan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-heptan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-heptan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is CCCCCC(C)N/C(=N\C)NCCCCn1ccccc1=O.I.
What is the InChIKey of 1-heptan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
The InChIKey is QMHNFBJCSJGPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-4-5-6-11-16(2)21-18(19-3)20-13-8-10-15-22-14-9-7-12-17(22)23;/h7,9,12,14,16H,4-6,8,10-11,13,15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-heptan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide?
1-heptan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111195161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).