1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine

C17H36N4 — CID 111081761

IUPAC1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCCCCCCN/C(N)=N/CC1CCN(CCC)C1
InChIInChI=1S/C17H36N4/c1-3-5-6-7-8-9-11-19-17(18)20-14-16-10-13-21(15-16)12-4-2/h16H,3-15H2,1-2H3,(H3,18,19,20)
InChIKeyDYLWKRHEIBXFIU-UHFFFAOYSA-N
MW296.50 g/mol
LogP2.98
Rot. Bonds11

About 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine

1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111081761) has the molecular formula C17H36N4 and a molecular weight of 296.50 g/mol. Its IUPAC name is 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111081761
Molecular FormulaC17H36N4
Molecular Weight296.50 g/mol
Exact Mass296.29
IUPAC Name1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCCCCCCN/C(N)=N/CC1CCN(CCC)C1
InChIInChI=1S/C17H36N4/c1-3-5-6-7-8-9-11-19-17(18)20-14-16-10-13-21(15-16)12-4-2/h16H,3-15H2,1-2H3,(H3,18,19,20)
InChIKeyDYLWKRHEIBXFIU-UHFFFAOYSA-N
XLogP2.98
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-hexyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081768
1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081760
2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide
CID 111802035
1-tert-butyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081762
1-ethyl-3-hexyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111160757
2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid
CID 24879509
1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110912181
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine
CID 111065504
1-hexyl-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111161818
2-(cyclobutylmethyl)-1-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111077544
2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide
CID 109468034
2-[(1-methylpyrrolidin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111065342

Frequently Asked Questions

What is the IUPAC name of 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine (CID 111081761) is 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine is CCCCCCCCN/C(N)=N/CC1CCN(CCC)C1.
What is the InChIKey of 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is DYLWKRHEIBXFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4/c1-3-5-6-7-8-9-11-19-17(18)20-14-16-10-13-21(15-16)12-4-2/h16H,3-15H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 296.50 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111081761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).